Libxc: a library of exchange and correlation functionals for density functional theory

Miguel A. L. Marques∗
Université de Lyon, F-69000 Lyon, France and LPMCN, CNRS, UMR 5586,
Université Lyon 1, F-69622 Villeurbanne, France

Micael J. T. Oliveira
Center for Computational Physics, University of Coimbra,
Rua Larga, 3004-516 Coimbra, Portugal

Tobias Burnus
Peter Grünberg Institut and Institute for Advanced Simulation,
Forschungszentrum Jülich, and Jülich Aachen Research Alliance, 52425 Jülich, Germany

The central quantity of density functional theory is the so-called exchange-correlation functional.
arXiv:1203.1739v2 [cond-mat.mtrl-sci] 28 Jun 2012

This quantity encompasses all non-trivial many-body effects of the ground-state and has to be ap-
proximated in any practical application of the theory. For the past 50 years, hundreds of such
approximations have appeared, with many successfully persisting in the electronic structure com-
munity and literature. Here, we present a library that contains routines to evaluate many of these
functionals (around 180) and their derivatives.

I. INTRODUCTION

Density functional theory (DFT) is perhaps one of the most successful theories in Physics and in Chemistry of
the last half-century [1–4]. It is currently used to predict the structure and the properties of atoms, molecules, and
solids; it is a key ingredient of the new field of Materials Design, where one tries to create new materials with specific
properties; it is making its way in Biology as an important tool in the investigation of proteins, DNA, etc. These are
only a few examples of a discipline that even now, almost 50 years after its birth, is growing at an exponential rate.
Almost all applications of DFT are performed within the so-called Kohn-Sham scheme [5], that uses a non-interacting
electronic system to calculate the density of the interacting system [6]. The Kohn-Sham scheme leeds to the following
equations. (Hartree atomic units are used throughout the paper, i.e. e2 = h̄ = me = 1.)

∇2
 
− + vext (r) + vHartree [n](r) + vxc [n](r) ψi (r) = εi ψi (r) , (1)
2
where the first term represents the kinetic energy of the electrons; the second is the external potential usually generated
by a set of Coulombic point charges (sometimes described by pseudopotentials); the third term is the Hartree potential
that describes the classical electrostatic repulsion between the electrons,
n(r′ )
Z
vHartree [n](r) = d3 r′ , (2)
|r − r′ |
and the exchange-correlation (xc) potential vxc [n] is defined by
δExc [n]
vxc [n](r) = . (3)
δn(r)
Exc [n] is the xc energy functional. Note that by [n] we denote that the quantity is a functional of the electronic
density,
occ.
X
n(r) = |ψi (r)|2 , (4)
i

where the sum runs over the occupied states.

∗ Corresponding author. Electronic address: marques@tddft.org

 2

Chemical accuracy

ψi (r) (empty) EXX with partial exact correlation

ψi (r) (occupied) EXX with correlation

∇2 n(r), τ (r) meta-GGA

∇n(r) GGA

n(r) LDA

Hartree world

FIG. 1: Jacob’s ladder of density functional approximations for the xc energy.

The central quantity of this scheme is the xc energy Exc [n] that describes all non-trivial many-body effects. Clearly,
the exact form of this quantity is unknown and it must be approximated in any practical application of DFT. We
emphasize that the precision of any DFT calculation depends solely on the form of this quantity, as this is the only
real approximation in DFT (neglecting numerical approximations that are normally controllable).
The first approximation to the exchange energy, the local density approximation (LDA), was already proposed by
Kohn and Sham in the same paper where they described their Kohn-Sham scheme [5]. It states that the value of xc
energy density at any point in space is simply given by the xc energy density of a homogeneous electron gas (HEG)
with electronic density n(r). Mathematically, this is written as
Z
LDA
Exc = d3 r n(r)eHEGxc (n(r)) , (5)

where eHEG
xc (n) is the xc energy per electron of the HEG. Note that this quantity is a function of n. While the exchange
contribution eHEG
x (n) can be easily calculated analytically, the correlation contribution is usually taken from Quantum
Monte-Carlo simulations [7, 8]. As defined, the LDA is unique, but, as we will see in the A, even such precise definition
can give rise to many different parameterizations.
During the past 50 years, hundreds of different forms appeared [9] and they are usually arranged in families, which
have names such as generalized-gradient approximations (GGAs), meta-GGAs, hybrid functionals, etc. In 2001, John
Perdew came up with a beautiful idea on how to illustrate these families and their relationship [10]. He ordered these
families as rungs in a ladder that leads to the heaven of “chemical accuracy”, and that he christened the Jacob’s
ladder of density functional approximations for the xc energy (see Fig. 1). Every rung adds a dependency on another
quantity, thereby increasing the precision of the functional but also increasing the numerical complexity and the
computational time.
At the bottom of the ladder we find the LDA, a functional that depends locally on the density only. The second
rung is occupied by the GGA
Z
GGA
Exc = d3 r n(r)eGGAxc (n(r), ∇n(r)) . (6)

As one can see, one now adds the gradient of the density, a semi-local quantity that depends on an infinitesimal
region around r, as a parameter to the energy density. Note that there is a considerable amount of craftsmanship
and physical/chemical intuition going into the creation of the function eGGA xc (n, ∇n), but also a fair quantity of
arbitrariness. It is therefore not surprising that many different forms were proposed over the years. The same is true
for the functionals on the next rung, the meta-GGAs
Z
mGGA
Exc = d3 r n(r)emGGA
xc (n(r), ∇n(r), ∇2 n(r), τ (r)) . (7)
 3

This time one adds the Laplacian of the density ∇2 n(r) and also (twice) the kinetic energy density
occ
X
τ (r) = |∇ψi (r)|2 . (8)
i

Note that the meta-GGAs are effectively orbital functionals due to the dependence in τ (r).
The forth rung is occupied by functionals that include the exact-exchange (EXX) contribution to the energy
1 ψi (r)ψi∗ (r′ )ψj (r′ )ψj∗ (r)
Z Z
ExEXX = − d3 r d3 r′ . (9)
2 |r − r′ |
These functionals can include the whole ExEXX or only a fraction of it, and ExEXX can be evaluated with the bare
Coulomb interaction or with a screened version of it. Furthermore, one can add a (semi-)local xc term or one that
depends on the orbitals. In any case, the fourth rung only includes functionals that depend on the occupied orbitals
only. Notorious examples of functionals on this rung are the hybrid functionals
Hyb
Exc = ax ExEXX + Exc
mGGA
[n(r), ∇n(r), ∇2 n(r), τ (r)] . (10)
Note that the local part of this functional can be a meta-GGA, a GGA, or even an LDA.
Finally, on the last rung of Jacob’s ladder one finds functionals that depend on the empty (virtual) Kohn-Sham
orbitals. Perhaps the best known example of these functionals is the random-phase approximation (RPA).
In a practical DFT calculation one needs typically to evaluate both Exc and vxc . Furthermore, to obtain response
properties higher derivatives of Exc are required. For example, in first order one can get the electric polarizability,
the magnetic susceptibility, phonon frequencies, etc., and these usually require the knowledge of the xc kernel
δExc
fxc (r, r′ ) = . (11)
δn(r)δn(r′ )
In second order one can obtain, e.g., hyperpolarizabilities, Raman tensors, etc., but these calculations usually require
δExc
kxc (r, r′ , r′′ ) = . (12)
δn(r)δn(r′ )δn(r′′ )
The calculation of these derivatives is fairly straightforward by using basic functional analysis and the chain rule for
functional derivatives. We give here as an example the case of the xc potential for a GGA

∂eGGA
Z
GGA xc
vxc (r) = eGGA
xc (n(r), ∇n(r)) + d 3
r n(r) δ(r − r′ )
∂n n = n(r)
∇n = ∇n(r)

∂eGGA
Z
+ d3 r n(r) xc ∇δ(r − r′ ) . (13)
∂∇n n = n(r)
∇n = ∇n(r)

Integrating by parts the third term, one finally arrives at

 
∂eGGA ∂eGGA
GGA
vxc (r) = eGGA
xc (n(r), ∇n(r)) + n(r) xc − ∇ n(r) xc . (14)
∂n n = n(r) ∂∇n n = n(r)
∇n = ∇n(r) ∇n = ∇n(r)

Clearly, higher functional derivatives of Exc involve higher partial derivatives of exc .
By now it is clear what a code needs to implement for the functionals of the first three rungs: given n(r), and
possibly ∇n(r), ∇2 n(r), and τ (r), one needs the xc energy density exc (r) and all relevant partial derivatives of this
quantity. This is indeed the information that is provided by Libxc. For hybrid functionals the library also returns,
besides the semi-local part, also the mixing coefficient ax . Unfortunately, EXX and other functionals of the forth
and fifth rang are too dependent on the actual numerical representation of the wave-functions and can not be easily
included in a generic library.
Finally, we would like to mention that some applications of DFT do not use the Kohn-Sham scheme, but try to
approximate the kinetic energy functional directly in terms of the density. This approach follows the path that was
laid down in the 1927 by Thomas and Fermi [11, 12], and is sometimes referred to as “orbital-free DFT” [13]. In this
case, we also need a functional form (either an LDA or a GGA) for the kinetic energy, and many of these are present
in Libxc. A good review of functionals for the kinetic energy density can be found in Ref. [14].
Note that even if the discussion above was restricted to spin-compensated systems for the sake of simplicity, all
functionals of Libxc can also be used with spin-polarization.
 4

II. SOME HISTORY

Libxc started as a spin-off project during the initial development of the (time-dependent) DFT code Octopus [15–
18]. At that point it became clear that the task of evaluation of the xc functional was completely independent of the
main structure of Octopus, and could therefore be transformed into a library. The first steps into the development
of Libxc were taken in September 2006, and the first usable version of the library included a few of the most popular
LDA and GGA functionals.
At the same time, the European Theoretical Spectroscopy Facility was carrying a coordinate effort to improve code
interoperability and re-usability of its software suite, so efforts were almost immediately made to interface those codes
with Libxc. This catalyzed the development of the library and accelerated its dissemination in the community.
During the following years, the library was expanded following two main lines:
(i) To include as many functionals as possible (by now we include around 180 — see A). This was done for
several reasons. First, we implemented nearly all of the “old” functionals that played an important role in the
development of DFT. From this perspective, we can look at Libxc as a “living museum” of the history of this
important discipline. It also allows users to reproduce old results with little effort. Secondly, many of the functionals
that are proposed nowadays are implemented in Libxc within weeks from the moment they are published. In this
way new developments are very rapidly available in several different codes, allowing for these new functionals to be
quickly tested and benchmarked. Note that we have an agnostic policy, i.e. we try to include the maximum possible
number of functionals, without making any judgment of value concerning their beauty, elegance, or usefulness. This
judgment is left for the final user to perform.
(ii) To include derivatives of the xc energy up to high orders. As we stated before, to perform a standard Kohn-
Sham calculation one only requires the xc energy functional and its first derivatives. However, higher derivatives are
essential in order to obtain response properties. Of course, these higher derivatives can be calculated numerically from
lower-order derivatives, but this procedure tends to introduce unnecessary errors and instabilities in the calculations.
We therefore implemented derivatives up to the third order for the LDAs and up to second order for the other
functionals. We note that these derivatives are hand-coded, and not automatically generated from the output of
symbolic manipulation software [19, 20]. Even if the latter approach is excellent in order to test implementations,
the automatically generated code is often extremely verbose, inefficient, and unreadable. Note that Libxc includes
automatic procedures to check the implementation of the analytic derivatives.
At the beginning, Libxc was used exclusively in the code Octopus. However, since then several other codes from
both the Solid-State Physics and Quantum Chemistry communities started to use this library. The list of codes that
use Libxc at the time of writing is as follows (in alphabetical order):
• Abinit [21–23] (http://www.abinit.org/) — This is a general purpose plane-wave code. Besides the basic
functionality, Abinit also includes options to optimize the geometry, to perform molecular dynamics simulations,
or to calculate dynamical matrices, Born effective charges, dielectric tensors, and many more properties.
• APE [24] (http://www.tddft.org/programs/APE) — The atomic pseudopotential engine (APE) is a tool for
generating atomic pseudopotentials within DFT. It is distributed under the GPL and it produces pseudopotential
files suitable for use with several codes.
• AtomPAW [25] (http://www.wfu.edu/~natalie/papers/pwpaw/man.html) — The computer program Atom-
Paw generates projector and basis functions which are needed for performing electronic structure calculations
based on the projector augmented wave (PAW) method. The program is applicable to materials throughout the
periodic table.
• Atomistix ToolKit [26, 27] (http://quantumwise.com) — This is a software package that uses non-
equilibrium Green’s functions simulations to study transport properties like I-V characteristics of nanoelectronic
devices. It uses a powerful combination of DFT, semi-empirical tight-binding, and classical potentials.
• BigDFT [28, 29] (http://inac.cea.fr/L_Sim/BigDFT/) — BigDFT is a DFT massively parallel electronic
structure code using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh.
Thanks to its Poisson solver based on a Green’s function formalism, periodic systems, surfaces and isolated
systems can be simulated with the proper boundary conditions.
• DP [30] (http://www.dp-code.org/) — Dielectric properties (DP) is a Linear Response TDDFT code, in
frequency-reciprocal and frequency-real space, that uses a plane-wave basis set.
• Elk (http://elk.sourceforge.net/) — An all-electron full-potential linearized augmented-plane wave (FP-
LAPW) code with many advanced features. This code is designed to be as simple as possible so that new
 5

developments in the field of density functional theory (DFT) can be added quickly and reliably. The code is
freely available under the GNU General Public License.
• ERKALE (http://erkale.googlecode.com) — ERKALE is a quantum chemistry program developed by
J. Lehtola used to solve the electronic structure of atoms, molecules and molecular clusters. The main use
of ERKALE is the computation of X-ray properties, such as ground-state electron momentum densities and
Compton profiles, and core (X-ray absorption and X-ray Raman scattering) and valence electron excitation
spectra of atoms and molecules.
• Exciting [31, 32] (http://exciting-code.org/) — Exciting is a full-potential all-electron DFT package
based on the linearized augmented plane-wave (LAPW) method. It can be applied to all kinds of materials,
irrespective of the atomic species involved, and also allows for the investigation of the atomic-core region.
• GPAW [33, 34] (https://wiki.fysik.dtu.dk/gpaw) — GPAW is a DFT Python code based on the projector-
augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids
and multigrid methods or atom-centered basis-functions.
• Hippo [35–37] — This is an electronic structure code, developed by N. Lathiotakis, that implements Reduced
Density Matrix Functionals for atomic and molecular systems using Gaussian-type orbitals .
• Octopus [15–18] (http://www.tddft.org/programs/octopus/) — Octopus is a scientific program aimed
at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons
are described quantum-mechanically within density-functional theory (DFT), and in its time-dependent form
(TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus
interaction is described within the pseudopotential approximation.
• Yambo [38] (http://www.yambo-code.org/) — Yambo is a Fortran/C code for many-body calculations in
solid state and molecular physics. The code was originally developed in the Condensed Matter Theoretical
Group of the Physics Department at the University of Rome “Tor Vergata” by A. Marini. Previous to its
release under the GPL license, Yambo was known as SELF.
This diversity of codes is extremely important, because in this way a certain functional can be tested and used
with a variety of methods in different physical situations. For example, a meta-GGA developed within a certain code
to get good band-gaps of solids can be immediately used in a different code (often after a simple recompilation) to
obtain the ionization potential of molecules.
Libxc is freely available from http://www.tddft.org/programs/Libxc, and it is distributed under the GNU
Lesser General Public License v3.0. This license not only allows everyone to read, modify, and distribute the code,
but also allows Libxc to be linked from close-source codes. The reader is also referred to the web site to obtain more
information, updated documentation, examples, new versions, etc.
As most open source projects, we strongly encourage contributions from researchers willing to contribute with the
implementation of new functionals, higher derivatives, bug corrections, or even bug reports.

III. AN EXAMPLE

A. Calling Libxc

Probably the best way to explain the usage of Libxc is through an example. The following small program calculates
the xc energy for a given functional for several values of the density; the available C bindings can be found in header
file xc.h. More information and examples can be found in the manual and in the header files.

#include <stdio.h>
#include <xc.h>

int main()
{
xc_func_type func;
double rho[5] = {0.1, 0.2, 0.3, 0.4, 0.5};
double sigma[5] = {0.2, 0.3, 0.4, 0.5, 0.6};
double ek[5];
 6

int i, func_id = 1;

/* initialize the functional */

if(xc_func_init(&func, func_id, XC_UNPOLARIZED) != 0) {
fprintf(stderr, "Functional ’%d’ not found\n", func_id);
return 1;
}

/* evaluate the functional */

switch(func.info->family)
{
case XC_FAMILY_LDA:
xc_lda_exc(&func, 5, rho, ek);
break;
case XC_FAMILY_GGA:
case XC_FAMILY_HYB_GGA:
xc_gga_exc(&func, 5, rho, sigma, ek);
break;
}

for(i=0; i<5; i++) {

printf("%lf %lf\n", rho[i], ek[i]);
}

/* free the functional */

xc_func_end(&func);
}

The functionals are divided in families (LDA, GGA, etc.). Given a functional identifier, func id, the functional is
initialized by xc func init, and evaluated by xc XXX exc, which returns the energy per unit volume (ek). Finally,
the function xc func end cleans up. We note that we follow the convention used in Quantum Chemistry and, instead
of passing the full gradient of the density, we use the variable

σ(r) = ∇n(r) · ∇n(r) . (15)

Converting between partial derivatives with respect to σ and ∇n is trivially done with the use of the chain rule. All
the quantities passed to and returned by the library are in atomic units.
Fortran 90 bindings are also included in Libxc. These can be found in the file libxc master.F90. In general,
calling Libxc from Fortran is as simple as from C. Here is the previous example in Fortran:

program lxctest
use xc_f90_types_m
use xc_f90_lib_m

implicit none

TYPE(xc_f90_pointer_t) :: xc_func
TYPE(xc_f90_pointer_t) :: xc_info
real(8) :: rho(5) = (/0.1, 0.2, 0.3, 0.4, 0.5/)
real(8) :: sigma(5) = (/0.2, 0.3, 0.4, 0.5, 0.6/)
real(8) :: ek(5)
integer :: i, func_id

func_id = 1

! initialize the functional

call xc_f90_func_init(xc_func, xc_info, func_id, XC_UNPOLARIZED)

! evaluate the functional

 7

select case (xc_f90_info_family(xc_info))

case(XC_FAMILY_LDA)
call xc_f90_lda_exc(xc_func, 5, rho(1), ek(1))
case(XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
call xc_f90_gga_exc(xc_func, 5, rho(1), sigma(1), ek(1))
end select

do i = 1, 5
write(*,"(F8.6,1X,F9.6)") rho(i), ek(i)
end do

! free the functional

call xc_f90_func_end(xc_func)

end program lxctest

B. The info structure

Besides the mathematical formulas necessary to evaluate the functional and its derivatives, Libxc includes a
considerable amount of metadata that is quite useful for both the calling program and for the end user. This
information is contained for each functional in the structure xc func info type. The relevant part of this structure
for the end user is defined as

/* flags that can be used in info.flags */

#define XC_FLAGS_HAVE_EXC (1 << 0) /* 1 */
#define XC_FLAGS_HAVE_VXC (1 << 1) /* 2 */
#define XC_FLAGS_HAVE_FXC (1 << 2) /* 4 */
#define XC_FLAGS_HAVE_KXC (1 << 3) /* 8 */
#define XC_FLAGS_HAVE_LXC (1 << 4) /* 16 */
#define XC_FLAGS_1D (1 << 5) /* 32 */
#define XC_FLAGS_2D (1 << 6) /* 64 */
#define XC_FLAGS_3D (1 << 7) /* 128 */
#define XC_FLAGS_STABLE (1 << 9) /* 512 */
#define XC_FLAGS_DEVELOPMENT (1 << 10) /* 1024 */

typedef struct{
int number; /* indentifier number */
int kind; /* XC_EXCHANGE and/or XC_CORRELATION */

char *name; /* name of the functional, e.g. "PBE" */

int family; /* type of the functional, e.g. XC_FAMILY_GGA */
char *refs; /* references */

int flags; /* see above for a list of possible flags */

...
} xc_func_info_type;

For example, for the Slater exchange functional, this structure is defined as

const XC(func_info_type) XC(func_info_lda_x) = {

XC_LDA_X,
XC_EXCHANGE,
"Slater exchange",
XC_FAMILY_LDA,
"PAM Dirac, Proceedings of the
Cambridge Philosophical Society 26, 376 (1930)\n"
"F Bloch, Zeitschrift fuer Physik 57, 545 (1929)",
 8

XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC

| XC_FLAGS_HAVE_KXC,

...
};

Note that the references are separated by a newline. The user of the library can access the information in the following
way:
#include <stdio.h>
#include <xc.h>

int main()
{
xc_func_type func;
xc_func_init(&func, XC_GGA_X_B88, XC_UNPOLARIZED);
printf("The functional ’%s’ is defined in the reference(s):\n%s\n",
func.info->name, func.info->refs);
xc_func_end(&func);
}

IV. CONCLUSIONS AND THE FUTURE

Libxc is by now seven years old, and the code is quite stable and in use by hundreds of scientists around the
world. We are committed to continue the development of the library in the future, mainly by following the two
lines mentioned before: include all functionals, and their derivatives of the highest possible order. By now essentially
all LDA and GGA functionals ever proposed in the literature are already included in the library. Unfortunately,
important gaps still remain especially in the meta-GGAs and hybrid functionals. We will fill in those gaps in the near
future. It is not clear if Libxc will ever include all functionals ever developed (especially, as several new functionals
come out every year), but we will of course try. . .

V. ACKNOWLEDGEMENTS

Libxc profited considerably from other projects dedicated to xc functionals (such as the density-functional repos-
itory in Daresbury of H. J. J. van Dam), from generally available code (such as the library of xc functionals of the
Minnesota group – http://comp.chem.umn.edu/info/dft.htm, xc routines of Abinit [21–23], Espresso [39], etc.),
and several individuals that contributed either with code, bug fixes, or even bug reports. To all of these we would
like to express our gratitude.
MJTO thankfully acknowledges financial support from the Portuguese FCT (contract #SFRH/BPD/44608/2008).

Appendix A: Available functionals

For convenience, functionals in Libxc are divided in exchange, correlation, and exchange-correlation functionals.
This division is sometimes arbitrary, but it is often useful for the end user (who may fancy strange mixtures of
functionals) and for the code developers.
Below we give a complete list of the functionals the library currently knows about. We note that many of these
were tested against reference implementations, when available, or against published results. The functionals have a
label that is used to identify the functional inside Libxc. Furthermore, the third column indicates the time in seconds
required for 50,000,000 evaluations of the (spin-unpolarized) xc potential in a single core of an Intel Core 2 processor
running at 2.83 GHz. As one can see, the typical execution time within Libxc is much smaller than the total time
required in the whole calculation.

TABLE I: Functionals available in Libxc.

LDA Functionals
 9

LDA Exchange
XC LDA X LDA exchange 6.92 [40, 41]
XC LDA X 2D Slater exchange in 2D 9.36
XC LDA X 1D Slater exchange in 1D 3382 [42]

LDA Correlation
XC LDA C WIGNER Wigner parametrization 6.55 [43]
XC LDA C RPA Random Phase Approximation 11.96 [44]
XC LDA C HL Hedin & Lundqvist 9.86 [45]
XC LDA C GL Gunnarsson & Lundqvist 12.19 [46]
XC LDA C XALPHA Slater’s Xα (X-alpha) 9.33
XC LDA C VWN Vosko, Wilk, & Nussair 24.14 [47]
XC LDA C VWN RPA Vosko, Wilk, & Nussair (RPA) 18.21 [47]
XC LDA C PZ Perdew & Zunger 8.90 [48]
XC LDA C OB PZ Ortiz & Ballone (PZ parametrization) 12.08 [8, 48, 49]
XC LDA C PW Perdew & Wang 17.63 [50]
XC LDA C PW RPA Perdew & Wang fit to the RPA energy 28.16 [50]
XC LDA C OB PW Ortiz & Ballone (PW parametrization) 12.43 [8, 49, 50]
XC LDA C 2D AMGB Attaccalite, Moroni, Gori-Giorgi, and 10.44 [51]
Bachelet (LDA for 2D systems)
XC LDA C 2D PRM Pittalis, Räsänen, and Marques (LDA for 11.35 [52]
2D systems)
XC LDA C vBH von Barth & Hedin 10.40 [53]
XC LDA C 1D CSC Casula, Sorella & Senatore (LDA correla- 28.85 [54]
tion for 1D systems)
XC LDA C ML1 Modified LDA (version 1) of Proynov and 37.02 [55]
Salahub
XC LDA C ML2 Modified LDA (version 2) of Proynov and 51.99 [55]
Salahub
XC LDA C GOMBAS Gombas 10.81 [56]

LDA Exchange-Correlation
XC LDA XC TETER93 Teter 1993 9.22 [57]

LDA Kinetic Energy

XC LDA K TF Thomas-Fermi kinetic energy 6.74 [11, 12]
XC LDA K LP Lee and Parr Gaussian ansatz for the ki- 7.99 [58]
netic energy

GGA Functionals

GGA Exchange
XC GGA X PBE Perdew, Burke & Ernzerhof exchange 13.61 [59, 60]
XC GGA X PBE R Perdew, Burke & Ernzerhof exchange 19.27 [61]
(revised)
XC GGA X MPBE Adamo & Barone modification to PBE 19.39 [62]
XC GGA X XPBE Extended PBE by Xu & Goddard III 18.90 [63]
XC GGA X B86 Becke 86 Xalfa,beta,gamma 18.64 [64, 65]
XC GGA X B86 MGC Becke 86 Xalfa,beta,gamma (with mod. 24.86 [64, 66]
grad. correction)
XC GGA X B88 Becke 88 20.97 [67]
XC GGA X G96 Gill 96 15.57 [68]
XC GGA X PW86 Perdew & Wang 86 32.31 [69]
XC GGA X PW91 Perdew & Wang 91 48.02 [70]
XC GGA X OPTX Handy & Cohen OPTX 01 18.21 [71]
XC GGA X DK87 R1 dePristo & Kress 87 (version R1) 19.10 [72]
XC GGA X DK87 R2 dePristo & Kress 87 (version R2) 24.11 [72]
XC GGA X LG93 Lacks & Gordon 93 32.74 [73]
XC GGA X FT97 A Filatov & Thiel 97 (version A) 22.05 [74]
XC GGA X FT97 B Filatov & Thiel 97 (version B) 26.86 [74]
XC GGA X PBE SOL Perdew, Burke & Ernzerhof exchange (for 19.33 [75]
solids)
XC GGA X RPBE Hammer, Hansen & Norskov (PBE-like) 17.14 [76]
XC GGA X WC Wu & Cohen 17.91 [77]
 10

XC GGA X AM05 Armiento & Mattsson 05 exchange 61.38 [78, 79]

XC GGA X PBEA Madsen 07 30.98 [80]
XC GGA X mPW91 mPW91 of Adamo & Barone 47.19 [81]
XC GGA X 2D B86 MGC Becke 86 with modified gradient correction 13.49 [82]
for 2D
XC GGA X BAYESIAN Bayesian best fit for the enhancement 18.91 [83]
factor
XC GGA X PBE JSJR Reparametrized PBE by Pedroza, Silva & 18.71 [84]
Capelle
XC GGA X OPTB88 VDW opt-Becke 88 for vdW 25.24 [85]
XC GGA X PBEK1 VDW Reparametrized PBE for vdW 18.72 [85]
XC GGA X OPTPBE VDW Reparametrized PBE for vdW 40.62 [85]
XC GGA X RGE2 Regularized PBE 14.65 [86]
XC GGA X RPW86 Refitted Perdew & Wang 86 30.61 [87]
XC GGA X KT1 Keal and Tozer, version 1 23.96 [88]
XC GGA X HERMAN Herman Xalphabeta GGA 17.44 [89, 90]
XC GGA X LBM van Leeuwen & Baerends modified 30.98 [91]
XC GGA X OL2 Exchange form based on Ou-Yang and 15.69 [92, 93]
Levy v.2
XC GGA X MB88 Modified Becke 88 for proton transfer 24.86 [94]
XC GGA X APBE mu fixed from the semiclassical neutral 18.71 [95]
atom
XC GGA X HTBS Haas, Tran, Blaha, and Schwarz 26.17 [96]
XC GGA X AIRY Constantin et al based on the Airy gas 47.48 [97]
XC GGA X LAG Local Airy Gas 49.75 [98]
XC GGA X SOGGA11 Second-order generalized gradient approx- 20.40 [99]
imation 2011
XC GGA X C09X C09x to be used with the VdW of Rutgers- 19.86 [100]
Chalmers

GGA Correlation
XC GGA C PBE Perdew, Burke & Ernzerhof correlation 39.69 [59, 60]
XC GGA C XPBE Extended PBE by Xu & Goddard III 43.85 [63]
XC GGA C LYP Lee, Yang & Parr 25.88 [101, 102]
XC GGA C P86 Perdew 86 51.36 [103]
XC GGA C PBE SOL Perdew, Burke & Ernzerhof correlation 55.32 [75]
SOL
XC GGA C PW91 Perdew & Wang 91 51.17 [70, 104]
XC GGA C AM05 Armiento & Mattsson 05 correlation 25.88 [78]
XC GGA C LM Langreth & Mehl 42.87 [105]
XC GGA C PBE JRGX Reparametrized PBE by Pedroza, Silva & 55.74 [84]
Capelle
XC GGA C RGE2 Regularized PBE 40.55 [86]
XC GGA C WL Wilson & Levy 20.95 [106]
XC GGA C WI Wilson & Ivanov 16.48 [107]
XC GGA C WI0 Wilson & Ivanov initial version 19.42 [107]
XC GGA C APBE mu fixed from the semiclassical neutral 40.86 [95]
atom
XC GGA C SOGGA11 Second-order generalized gradient approx- 40.67 [99]
imation 2011
XC GGA C SOGGA11 X to be used with 37.05 [108]
XC HYB GGA X SOGGA11 X

GGA Exchange-Correlation
XC GGA XC LB van Leeuwen & Baerends 29.27 [109]
XC GGA XC HCTH 93 HCTH functional fitted to 93 molecules 155.10 [110]
XC GGA XC HCTH 120 HCTH functional fitted to 120 molecules 151.57 [111]
XC GGA XC HCTH 147 HCTH functional fitted to 147 molecules 143.57 [111]
XC GGA XC HCTH 407 HCTH functional fitted to 147 molecules 155.60 [112]
XC GGA XC EDF1 Empirical functional from Adamson, Gill, 69.03 [113]
and Pople
XC GGA XC XLYP XLYP functional 106.30 [114]
XC GGA XC PBE1W PBE1W (functional fitted for water) 94.72 [115]
XC GGA XC MPWLYP1W mPWLYP1w (functional fitted for water) 106.74 [115]
 11

XC GGA XC PBELYP1W PBELYP1W (functional fitted for water) 79.12 [115]

XC GGA XC KT2 Keal and Tozer, version 2 31.73 [88]
XC GGA XC TH FL Tozer and Handy v. FL 94.64 [116]
XC GGA XC TH FC Tozer and Handy v. FC 247.35 [116]
XC GGA XC TH FCFO Tozer and Handy v. FCFO 372.59 [116]
XC GGA XC TH FCO Tozer and Handy v. FCO 355.16 [116]
XC GGA XC TH1 Tozer and Handy v. 1 383.44 [117]
XC GGA XC TH2 Tozer and Handy v. 2 352.52 [118]
XC GGA XC TH3 Tozer and Handy v. 3 332.24 [119]
XC GGA XC TH3 Tozer and Handy v. 4 337.86 [119]

GGA Kinetic Energy

XC GGA K VW von Weiszaecker correction to Thomas- 18.49 [120]
Fermi
XC GGA K GE2 Second-order gradient expansion of the ki- 16.08 [121, 122]
netic energy density
XC GGA K GOLDEN TF-lambda-vW form by Golden (l = 16.39 [123]
13/45)
XC GGA K YT65 TF-lambda-vW form by Yonei and 13.29 [124]
Tomishima (l = 1/5)
XC GGA K BALTIN TF-lambda-vW form by Baltin (l = 5/9) 13.24 [125]
XC GGA K LIEB TF-lambda-vW form by Lieb (l = 14.68 [126]
0.185909191)
XC GGA K ABSR1 gamma-TFvW form by Acharya et al [g = 17.54 [127]
1 − 1.412/N 1/3 ]
XC GGA K ABSR2 gamma-TFvW form by Acharya et al [g = 17.01 [127]
1 − 1.332/N 1/3 ]
XC GGA K GR gamma-TFvW form by Gázquez and 13.89 [128]
Robles
XC GGA K LUDENA gamma-TFvW form by Ludeña 18.72 [129]
XC GGA K GP85 gamma-TFvW form by Ghosh and Parr 18.19 [130]
XC GGA K LLP Becke 88 22.69 [131]
XC GGA K FR B88 Fuentealba & Reyes (B88 version) 19.97 [92]
XC GGA K FR PW86 Fuentealba & Reyes (PW86 version) 32.24 [92]
XC GGA K PEARSON Pearson 1992 13.30 [132, 133]
XC GGA K OL1 Ou-Yang and Levy v.1 20.43 [93]
XC GGA K OL2 Ou-Yang and Levy v.2 20.26 [93]
XC GGA K DK DePristo and Kress 18.64 [134]
XC GGA K PERDEW Perdew 16.21 [135]
XC GGA K VSK Vitos, Skriver, and Kollar 17.05 [136]
XC GGA K VJKS Vitos, Johansson, Kollar, and Skriver 18.61 [137]
XC GGA K ERNZERHOF Ernzerhof 18.72 [138]
XC GGA K LC94 Lembarki & Chermette 46.63 [139]
XC GGA K APBE mu fixed from the semiclassical neutral 19.48 [95]
atom
XC GGA K THAKKAR Thakkar 1992 24.92 [140]
XC GGA K TW1 Tran and Wesolowski set 1 (Table II) 18.70 [141]
XC GGA K TW2 Tran and Wesolowski set 2 (Table II) 18.30 [141]
XC GGA K TW3 Tran and Wesolowski set 3 (Table II) 19.01 [141]
XC GGA K TW4 Tran and Wesolowski set 4 (Table II) 19.97 [141]

MetaGGA Functionals

MetaGGA Exchange
XC MGGA X LTA Local tau approximation 24.07 [142]
XC MGGA X TPSS Perdew, Tao, Staroverov & Scuseria 28.88 [143, 144]
exchange
XC MGGA X TAU HCTH, Tau HCTH 23.45 [145]
XC MGGA X GVT4 GVT4 (exchange part of VSXC) 26.85 [146]
XC MGGA X M06L M06-L 29.74 [147, 148]
XC MGGA X BR89 Becke-Roussel 89 49.39 [149]
XC MGGA X BJ06 Becke & Johnson 06 35.28 [150]
XC MGGA X TB09 Tran & Blaha 09 31.96 [151]
 12

XC MGGA X RPP09 Rasanen, Pittalis & Proetto 09 44.16 [152]

XC MGGA X 2D PRHG07 Pittalis-Rasanen-Helbig-Gross 2007 54.18 [153]
XC MGGA X 2D PRHG07 PRP10 Corrected Pittalis-Rasanen-Helbig-Gross 53.94 [153]
2010

MetaGGA Correlation
XC MGGA C TPSS Perdew, Tao, Staroverov & Scuseria 184.60 [143, 144]
correlation
XC MGGA C VSXC VSXC (correlation part) 148.84 [146]
Hybrid Functionals

Hybrid Exchange
XC HYB GGA X SOGGA11 X Hybrid based on SOGGA11 form (see also 21.13 [108]
XC GGA C SOGGA11 X)

Hybrid Exchange-Correlation
XC HYB GGA XC B3PW91 The original hybrid proposed by Becke 99.90 [154]
XC HYB GGA XC B3LYP The (in)famous B3LYP 93.55 [155]
XC HYB GGA XC B3P86 Perdew 86 hybrid similar to B3PW91 105.17
XC HYB GGA XC O3LYP hybrid using the optx functional 78.60 [156]
XC HYB GGA XC PBEH PBEH, also known as PBE0 76.12 [157]
XC HYB GGA XC X3LYP X3LYP 120.61 [114]
XC HYB GGA XC B1WC B1WC 78.94 [158]
XC HYB GGA XC B97 Becke 97 158.49 [65]
XC HYB GGA XC B97 1 Becke 97-1 154.97 [110]
XC HYB GGA XC B97 2 Becke 97-2 151.12 [159]
XC HYB GGA XC B97 K Becke 97-K, Boese-Martin for Kinetics 158.38 [160]
XC HYB GGA XC B97 3 Becke 97-3 155.92 [161]
XC HYB GGA XC B1LYP B1LYP 52.18 [162]
XC HYB GGA XC B1PW91 B1PW91 69.92 [162]
XC HYB GGA XC mPW1PW mPW1PW 99.96 [81]
XC HYB GGA XC mPW3PW mPW3PW of Adamo & Barone 110.82 [81]
XC HYB GGA XC mPW3LYP mPW3LYP 112.92 [163]
XC HYB GGA XC SB98 1a SB98 (1a) 149.81 [164]
XC HYB GGA XC SB98 1b SB98 (1b) 156.87 [164]
XC HYB GGA XC SB98 1c SB98 (1c) 158.72 [164]
XC HYB GGA XC SB98 2a SB98 (2a) 139.63 [164]
XC HYB GGA XC SB98 2b SB98 (2b) 148.48 [164]
XC HYB GGA XC SB98 2c SB98 (2c) 158.78 [164]
XC HYB GGA XC mPW1K mPW1K 100.53 [165]

[1] P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864.

[2] R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford Univ. Press, New York, 1989.
[3] R. Dreizler, E. Gross, Density Functional Theory, Springer, Berlin, 1990.
[4] M. Marques, C. Fiolhais, M. Marques (Eds.), A Primer in Density Functional Theory, Springer, Berlin, 2003.
[5] W. Kohn, L. J. Sham, Phys. Rev. 140 (1965) A1133.
[6] R. van Leeuwen, volume 43 of Advances in Quantum Chemistry, Academic Press, 2003, pp. 25 – 94.
[7] D. M. Ceperley, B. J. Alder, Phys. Rev. Lett. 45 (1980) 566.
[8] G. Ortiz, P. Ballone, Phys. Rev. B 50 (1994) 1391.
[9] G. E. Scuseria, V. N. Staroverov, in: C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria (Eds.), Theory and
Applications of Computational Chemistry: The First Forty Years, Elsevier, Amsterdam, 2005, p. 669.
[10] J. P. Perdew, K. Schmidt, AIP Conf. Proc. 577 (2001) 1.
[11] L. H. Thomas, Math. Proc. Cambridge Philos. Soc. 23 (1927) 542.
[12] E. Fermi, Rend. Accad. Naz. Lincei 6 (1927) 602.
[13] H. Chen, A. Zhou, Numer. Math. Theor. Meth. Appl. 1 (2008) 1.
[14] E. V. Ludeña, V. V. Karasiev, in: K. D. Sen (Ed.), Reviews of Modern Quantum Chemistry: A Celebration of the
Contributions of Robert Parr, volume 1, World Scientific, Singapore, 202, p. 612.
[15] M. A. Marques, A. Castro, G. F. Bertsch, A. Rubio, Comp. Phys. Comm. 151 (2003) 60.
 13

[16] A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio,
Phys. Status Solidi B 243 (2006) 2465.
[17] X. Andrade, S. Botti, M. A. L. Marques, A. Rubio, J. Chem. Phys. 126 (2007) 184106.
[18] A. Castro, M. A. Marques, J. A. Alonso, A. Rubio, J. Comp. Theo. Nanosci. 1 (2004) 231.
[19] R. Strange, F. Manby, P. Knowles, Comp. Phys. Comm. 136 (2001) 310.
[20] P. Salek, A. Hesselmann, J. Comp. Chem. 28 (2007) 2569.
[21] X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas,
M. Côté, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard,
S. Leroux, M. Mancini, S. Mazevet, M. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli,
R. Shaltaf, M. Torrent, M. Verstraete, G. Zerah, J. Zwanziger, Comp. Phys. Comm. 180 (2009) 2582.
[22] X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah,
M. Mikami, P. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D. Hamann,
D. Allan, Zeit. Kristallogr. 220 (2005) 558.
[23] X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet,
M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, D. Allan, Comp. Mat. Sci. 25 (2002) 478.
[24] M. J. Oliveira, F. Nogueira, Comp. Phys. Comm. 178 (2008) 524.
[25] N. Holzwarth, A. Tackett, G. Matthews, Comp. Phys. Comm. 135 (2001) 329.
[26] M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, K. Stokbro, Phys. Rev. B 65 (2002) 165401.
[27] J. M. Soler, E. Artacho, J. D. Gale, A. Garcı́a, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Cond. Matt. 14
(2002) 2745.
[28] L. Genovese, B. Videau, M. Ospici, T. Deutsch, S. Goedecker, J.-F. Méhaut, Comptes Rendus Mécanique 339 (2011) 149.
[29] L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson,
A. Bergman, R. Schneider, J. Chem. Phys. 129 (2008) 014109.
[30] F. Sottile, F. Bruneval, A. G. Marinopoulos, L. K. Dash, S. Botti, V. Olevano, N. Vast, A. Rubio, L. Reining, Int. J.
Quantum Chem. 102 (2005) 684.
[31] S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, Phys. Rev. Lett. 95 (2005) 136402.
[32] S. Sagmeister, C. Ambrosch-Draxl, Phys. Chem. Chem. Phys. 11 (2009) 4451.
[33] J. J. Mortensen, L. B. Hansen, K. W. Jacobsen, Phys. Rev. B 71 (2005) 035109.
[34] J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A.
Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses,
J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm-Møller, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter,
B. Hammer, H. Häkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nørskov, M. Puska, T. T. Rantala, J. Schiøtz, K. S.
Thygesen, K. W. Jacobsen, J. Phys.: Cond. Matt. 22 (2010) 253202.
[35] N. N. Lathiotakis, M. A. L. Marques, J. Chem. Phys. 128 (2008) 184103.
[36] N. Helbig, N. N. Lathiotakis, M. Albrecht, E. K. U. Gross, Europhys. Lett. 77 (2007) 67003.
[37] M. A. L. Marques, N. N. Lathiotakis, Phys. Rev. A 77 (2008) 032509.
[38] A. Marini, C. Hogan, M. Grüning, D. Varsano, Comp. Phys. Comm. 180 (2009) 1392.
[39] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni,
I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj,
M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia,
S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J. Phys.: Cond. Matt. 21 (2009)
395502.
[40] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26 (1930) 376.
[41] F. Bloch, Z. Phys. A: Hadrons Nucl. 57 (1929) 545.
[42] N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, A. Rubio, Phys. Rev. A 83 (2011)
032503.
[43] E. Wigner, Trans. Faraday Soc. 34 (1938) 678.
[44] M. Gell-Mann, K. A. Brueckner, Phys. Rev. 106 (1957) 364.
[45] L. Hedin, B. I. Lundqvist, J. Phys. C: Solid State Phys. 4 (1971) 2064.
[46] O. Gunnarsson, B. I. Lundqvist, Phys. Rev. B 13 (1976) 4274.
[47] S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
[48] J. P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
[49] G. Ortiz, P. Ballone, Phys. Rev. B 56 (1997) 9970.
[50] J. P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
[51] C. Attaccalite, S. Moroni, P. Gori-Giorgi, G. B. Bachelet, Phys. Rev. Lett. 88 (2002) 256601.
[52] S. Pittalis, E. Räsänen, M. A. L. Marques, Phys. Rev. B 78 (2008) 195322.
[53] U. von Barth, L. Hedin, J. Phys. C: Solid State Phys. 5 (1972) 1629.
[54] M. Casula, S. Sorella, G. Senatore, Phys. Rev. B 74 (2006) 245427.
[55] E. I. Proynov, D. R. Salahub, Phys. Rev. B 49 (1994) 7874.
[56] P. Gombás, Pseudopotentiale, Springer, New York, 1967.
[57] S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 54 (1996) 1703.
[58] C. Lee, R. G. Parr, Phys. Rev. A 35 (1987) 2377.
[59] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
[60] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78 (1997) 1396.
 14

[61] Y. Zhang, W. Yang, Phys. Rev. Lett. 80 (1998) 890.

[62] C. Adamo, V. Barone, J. Chem. Phys. 116 (2002) 5933.
[63] X. Xu, W. A. Goddard, J. Chem. Phys. 121 (2004) 4068.
[64] A. D. Becke, J. Chem. Phys. 84 (1986) 4524.
[65] A. D. Becke, J. Chem. Phys. 107 (1997) 8554.
[66] A. D. Becke, J. Chem. Phys. 85 (1986) 7184.
[67] A. D. Becke, Phys. Rev. A 38 (1988) 3098.
[68] P. M. W. Gill, Mol. Phys. 89 (1996) 433.
[69] J. P. Perdew, W. Yue, Phys. Rev. B 33 (1986) 8800.
[70] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 46 (1992)
6671.
[71] N. C. Handy, A. J. Cohen, Mol. Phys. 99 (2001) 403.
[72] A. E. DePristo, J. D. Kress, J. Chem. Phys. 86 (1987) 1425.
[73] D. J. Lacks, R. G. Gordon, Phys. Rev. A 47 (1993) 4681.
[74] M. Filatov, W. Thiel, Mol. Phys. 91 (1997) 847.
[75] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, K. Burke, Phys.
Rev. Lett. 100 (2008) 136406.
[76] B. Hammer, L. B. Hansen, J. K. Nørskov, Phys. Rev. B 59 (1999) 7413.
[77] Z. Wu, R. E. Cohen, Phys. Rev. B 73 (2006) 235116.
[78] R. Armiento, A. E. Mattsson, Phys. Rev. B 72 (2005) 085108.
[79] A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, T. R. Mattsson, J. Chem. Phys. 128 (2008) 084714.
[80] G. K. H. Madsen, Phys. Rev. B 75 (2007) 195108.
[81] C. Adamo, V. Barone, J. Chem. Phys. 108 (1998) 664.
[82] S. Pittalis, E. Räsänen, J. G. Vilhena, M. A. L. Marques, Phys. Rev. A 79 (2009) 012503.
[83] J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, K. W. Jacobsen, Phys. Rev. Lett. 95 (2005)
216401.
[84] L. S. Pedroza, A. J. R. da Silva, K. Capelle, Phys. Rev. B 79 (2009) 201106.
[85] J. Klimeš, D. R. Bowler, A. Michaelides, J. Phys.: Cond. Matt. 22 (2010) 022201.
[86] A. Ruzsinszky, G. I. Csonka, G. E. Scuseria, J. Chem. Theo. Comp. 5 (2009) 763.
[87] É. D. Murray, K. Lee, D. C. Langreth, J. Chem. Theory Comput. 5 (2009) 2754.
[88] T. W. Keal, D. J. Tozer, J. Chem. Phys. 119 (2003) 3015.
[89] F. Herman, J. P. Van Dyke, I. B. Ortenburger, Phys. Rev. Lett. 22 (1969) 807.
[90] F. Herman, I. B. Ortenburger, J. P. Van Dyke, Int. J. Quant. Chem. 4 (1969) 827.
[91] P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, E. J. Baerends, J. Chem. Phys. 112 (2000) 1344.
[92] P. Fuentealba, O. Reyes, Chem. Phys. Lett. 232 (1995) 31.
[93] H. Ou-Yang, M. Levy, Int. J. Quantum Chem. 40 (1991) 379.
[94] V. Tognetti, C. Adamo, J. Phys. Chem. A 113 (2009) 14415. PMID: 19518066.
[95] L. A. Constantin, E. Fabiano, S. Laricchia, F. Della Sala, Phys. Rev. Lett. 106 (2011) 186406.
[96] P. Haas, F. Tran, P. Blaha, K. Schwarz, Phys. Rev. B 83 (2011) 205117.
[97] L. A. Constantin, A. Ruzsinszky, J. P. Perdew, Phys. Rev. B 80 (2009) 035125.
[98] L. Vitos, B. Johansson, J. Kollár, H. L. Skriver, Phys. Rev. B 62 (2000) 10046.
[99] R. Peverati, Y. Zhao, D. G. Truhlar, J. Phys. Chem. Lett. 2 (2011) 1991.
[100] V. R. Cooper, Phys. Rev. B 81 (2010) 161104.
[101] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37 (1988) 785.
[102] B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
[103] J. P. Perdew, Phys. Rev. B 33 (1986) 8822.
[104] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 48 (1993)
4978.
[105] D. C. Langreth, M. J. Mehl, Phys. Rev. Lett. 47 (1981) 446.
[106] L. C. Wilson, M. Levy, Phys. Rev. B 41 (1990) 12930.
[107] L. C. Wilson, S. Ivanov, Int. J. Quant. Chem. 69 (1998) 523.
[108] R. Peverati, D. G. Truhlar, J. Chem. Phys. 135 (2011) 191102.
[109] R. van Leeuwen, E. J. Baerends, Phys. Rev. A 49 (1994) 2421.
[110] F. A. Hamprecht, A. J. Cohen, D. J. Tozer, N. C. Handy, J. Chem. Phys. 109 (1998) 6264.
[111] A. D. Boese, N. L. Doltsinis, N. C. Handy, M. Sprik, J. Chem. Phys. 112 (2000) 1670.
[112] A. D. Boese, N. C. Handy, J. Chem. Phys. 114 (2001) 5497.
[113] R. D. Adamson, P. M. Gill, J. A. Pople, Chem. Phys. Lett. 284 (1998) 6.
[114] X. Xu, W. A. Goddard, Proc. Nat. Ac. Sci. USA 101 (2004) 2673.
[115] E. E. Dahlke, D. G. Truhlar, J. Phys. Chem. B 109 (2005) 15677.
[116] D. J. Tozer, N. C. Handy, W. H. Green, Chem. Phys. Lett. 273 (1997) 183.
[117] D. J. Tozer, N. C. Handy, J. Chem. Phys. 108 (1998) 2545.
[118] D. J. Tozer, N. C. Handy, J. Phys. Chem. A 102 (1998) 3162.
[119] N. C. Handy, D. J. Tozer, Mol. Phys. 94 (1998) 707.
 15

[120] C. F. v. Weizsäcker, Z. Phys. A: Hadrons Nucl. 96 (1935) 431.

[121] A. S. Kompaneets, E. S. Pavlovskii, Zh. Eksp. Teor. Fiz. 31 (1956) 427. [Sov. Phys. JETP 4, 328 (1957)].
[122] D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32 (1957) 115. [Sov. Phys. JETP 5, 64 (1957)].
[123] S. Golden, Phys. Rev. 105 (1957) 604.
[124] K. Yonei, Y. Tomishima, J. Phys. Soc. Jpn. 20 (1965) 1051.
[125] R. Baltin, Z. Naturforsch. 27 (1972) 1176.
[126] E. H. Lieb, Rev. Mod. Phys. 53 (1981) 603.
[127] P. K. Acharya, L. J. Bartolotti, S. B. Sears, R. G. Parr, Proc. Nat. Ac. Sci. 77 (1980) 6978.
[128] J. L. Gázquez, J. Robles, J. Chem. Phys. 76 (1982) 1467.
[129] E. V. Ludeña, in: F. B. Malik (Ed.), Cond. Matt. Theor., volume 1, Plenum, New York, 1986, p. 183.
[130] S. K. Ghosh, R. G. Parr, J. Chem. Phys. 82 (1985) 3307.
[131] H. Lee, C. Lee, R. G. Parr, Phys. Rev. A 44 (1991) 768.
[132] D. J. Lacks, R. G. Gordon, J. Chem. Phys. 100 (1994) 4446.
[133] E. W. Pearson, R. G. Gordon, J. Chem. Phys. 82 (1985) 881.
[134] A. E. DePristo, J. D. Kress, Phys. Rev. A 35 (1987) 438.
[135] J. P., Perdew, Phys. Lett. A 165 (1992) 79.
[136] L. Vitos, H. L. Skriver, J. Kollár, Phys. Rev. B 57 (1998) 12611.
[137] L. Vitos, B. Johansson, J. Kollár, H. L. Skriver, Phys. Rev. A 61 (2000) 052511.
[138] M., Ernzerhof, J. Mol. Struct.: THEOCHEM 501–502 (2000) 59.
[139] A. Lembarki, H. Chermette, Phys. Rev. A 50 (1994) 5328.
[140] A. J. Thakkar, Phys. Rev. A 46 (1992) 6920.
[141] F. Tran, T. A. Wesolowski, Int. J. Quantum Chem. 89 (2002) 441.
[142] M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 111 (1999) 911.
[143] J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 91 (2003) 146401.
[144] J. P. Perdew, J. Tao, V. N. Staroverov, G. E. Scuseria, J. Chem. Phys. 120 (2004) 6898.
[145] A. D. Boese, N. C. Handy, J. Chem. Phys. 116 (2002) 9559.
[146] T. V. Voorhis, G. E. Scuseria, J. Chem. Phys. 109 (1998) 400.
[147] Y. Zhao, D. G. Truhlar, J. Chem. Phys. 125 (2006) 194101.
[148] Y. Zhao, D. Truhlar, Theor. Chem. Acc. 119 (2008) 525.
[149] A. D. Becke, M. R. Roussel, Phys. Rev. A 39 (1989) 3761.
[150] A. D. Becke, E. R. Johnson, J. Chem. Phys. 124 (2006) 221101.
[151] F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 226401.
[152] E. Räsänen, S. Pittalis, C. R. Proetto, J. Chem. Phys. 132 (2010) 044112.
[153] S. Pittalis, E. Räsänen, N. Helbig, E. K. U. Gross, Phys. Rev. B 76 (2007) 235314.
[154] A. D. Becke, J. Chem. Phys. 98 (1993) 5648.
[155] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 98 (1994) 11623.
[156] A. J. Cohen, N. C. Handy, Mol. Phys. 99 (2001) 607.
[157] M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 110 (1999) 5029.
[158] D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, P. Ghosez, Phys. Rev. B 77 (2008) 165107.
[159] P. J. Wilson, T. J. Bradley, D. J. Tozer, J. Chem. Phys. 115 (2001) 9233.
[160] A. D. Boese, J. M. L. Martin, J. Chem. Phys. 121 (2004) 3405.
[161] T. W. Keal, D. J. Tozer, J. Chem. Phys. 123 (2005) 121103.
[162] C. Adamo, V. Barone, Chem. Phys. Lett. 274 (1997) 242.
[163] Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 108 (2004) 6908.
[164] H. L. Schmider, A. D. Becke, J. Chem. Phys. 108 (1998) 9624.
[165] B. J. Lynch, P. L. Fast, M. Harris, D. G. Truhlar, J. Phys. Chem. A 104 (2000) 4811.