Density functional theory
Density functional theory (DFT) is a computational
quantum mechanical modelling method used in physics,
chemistry and materials science to investigate the
electronic structure (principally the ground state) of
many-body systems, in particular atoms, molecules, and
the condensed phases. Using this theory, the proper-
ties of a many-electron system can be determined by us-
ing functionals, i.e. functions of another function, which
in this case is the spatially dependent electron density.
Hence the name density functional theory comes from
the use of functionals of the electron density. DFT is
among the most popular and versatile methods available
in condensed-matter physics, computational physics, and
computational chemistry.
DFT has been very popular for calculations in solid-state
physics since the 1970s. However, DFT was not consid-
ered accurate enough for calculations in quantum chem-
istry until the 1990s, when the approximations used in the
theory were greatly rened to better model the exchange
and correlation interactions. Computational costs are rel-
atively low when compared to traditional methods, such
as exchange only HartreeFock theory and its descen-
dants that include electron correlation.
Despite recent improvements, there are still diculties
in using density functional theory to properly describe
intermolecular interactions (of critical importance to un-
derstanding chemical reactions), especially van der Waals
forces (dispersion); charge transfer excitations; transition
states, global potential energy surfaces, dopant interac-
tions and some other strongly correlated systems; and
in calculations of the band gap and ferromagnetism in
semiconductors.[1] Its incomplete treatment of dispersion
can adversely aect the accuracy of DFT (at least when
used alone and uncorrected) in the treatment of systems
which are dominated by dispersion (e.g. interacting noble
gas atoms)[2] or where dispersion competes signicantly
with other eects (e.g. in biomolecules).[3] The devel-
opment of new DFT methods designed to overcome this
problem, by alterations to the functional[4] or by the in-
clusion of additive terms,[5][6][7][8] is a current research
topic.
1 Overview of method
Although density functional theory has its conceptual
roots in the ThomasFermi model, DFT was put on a rm
theoretical footing by the two HohenbergKohn theo-
rems (HK).[9] The original HK theorems held only for
1
non-degenerate ground states in the absence of a magnetic
eld, although they have since been generalized to encom-
pass these.[10][11]
The rst HK theorem demonstrates that the ground state
properties of a many-electron system are uniquely de-
termined by an electron density that depends on only 3
spatial coordinates. It lays the groundwork for reducing
the many-body problem of N electrons with 3N spatial
coordinates to 3 spatial coordinates, through the use of
functionals of the electron density. This theorem can be
extended to the time-dependent domain to develop time-
dependent density functional theory (TDDFT), which can
be used to describe excited states.
The second HK theorem denes an energy functional
for the system and proves that the correct ground state
electron density minimizes this energy functional.
Within the framework of KohnSham DFT (KS DFT),
the intractable many-body problem of interacting elec-
trons in a static external potential is reduced to a tractable
problem of non-interacting electrons moving in an eec-
tive potential. The eective potential includes the exter-
nal potential and the eects of the Coulomb interactions
between the electrons, e.g., the exchange and correlation
interactions. Modeling the latter two interactions be-
comes the diculty within KS DFT. The simplest ap-
proximation is the local-density approximation (LDA),
which is based upon exact exchange energy for a uniform
electron gas, which can be obtained from the Thomas
Fermi model, and from ts to the correlation energy for
a uniform electron gas. Non-interacting systems are rel-
atively easy to solve as the wavefunction can be repre-
sented as a Slater determinant of orbitals. Further, the
kinetic energy functional of such a system is known ex-
actly. The exchange-correlation part of the total-energy
functional remains unknown and must be approximated.
Another approach, less popular than KS DFT but ar-
guably more closely related to the spirit of the original
H-K theorems, is orbital-free density functional theory
(OFDFT), in which approximate functionals are also used
for the kinetic energy of the non-interacting system.
2 Derivation and formalism
As usual in many-body electronic structure calculations,
the nuclei of the treated molecules or clusters are seen as
xed (the BornOppenheimer approximation), generat-
ing a static external potential V in which the electrons are
2 2 DERIVATION AND FORMALISM

moving. A stationary electronic state is then described

by a wavefunction (r1 , . . . , rN ) satisfying the many-
electron time-independent Schrdinger equation V [n0 ] = V (r)n0 (r)d3 r.

More Ngenerally,
  the contribution of the external poten-
[ N ( ] ) N 
= 2
tial V  can be written explicitly in terms of the
= T + V + U
H 2i + V (ri ) + U (ri , rj ) = E
i
2m i i density n,
i<j

where, for the N -electron system, H is the Hamiltonian,

E is the total energy, T is the kinetic energy, V is the V [n] = V (r)n(r)d3 r.
potential energy from the external eld due to positively
charged nuclei, and U is the electron-electron interaction
The functionals T [n] and U [n] are called universal func-
energy. The operators T and U are called universal op-
tionals, while V [n] is called a non-universal functional,
erators as they are the same for any N -electron system,
as it depends on the system under study. Having speci-
while V is system dependent. This complicated many-
ed a system, i.e., having specied V , one then has to
particle equation is not separable into simpler single-
. minimize the functional
particle equations because of the interaction term U
There are many sophisticated methods for solving the
many-body Schrdinger equation based on the expan-
E[n] = T [n] + U [n] + V (r)n(r)d3 r
sion of the wavefunction in Slater determinants. While
the simplest one is the HartreeFock method, more so-
phisticated approaches are usually categorized as post- with respect to n(r) , assuming one has got reliable ex-
HartreeFock methods. However, the problem with pressions for T [n] and U [n] . A successful minimization
these methods is the huge computational eort, which of the energy functional will yield the ground-state den-
makes it virtually impossible to apply them eciently to sity n0 and thus all other ground-state observables.
larger, more complex systems. The variational problems of minimizing the energy func-
Here DFT provides an appealing alternative, being much tional E[n] can be solved by applying the Lagrangian
more versatile as it provides a way to systematically map method of undetermined multipliers.[12] First, one con-
the many-body problem, with U , onto a single-body siders an energy functional that doesn't explicitly have an
problem without U . In DFT the key variable is the elec- electron-electron interaction energy term,
tron density n(r), which for a normalized is given by
 
 
Es [n] = s [n] T + Vs  s [n]
n(r) = N d3 r2 d3 rN (r, r2 , . . . , rN )(r, r2 , . . . , rN ).
where T denotes the kinetic energy operator and Vs is
This relation can be reversed, i.e., for a given ground- an external eective potential in which the particles are
state density n0 (r) it is possible, in principle, to moving, so that ns (r) def = n(r) .
calculate the corresponding ground-state wavefunction
Thus, one can solve the so-called KohnSham equations
0 (r1 , . . . , rN ) . In other words, is a unique functional
of this auxiliary non-interacting system,
of n0 ,[9]

[ ]
2 2
0 = [n0 ] + Vs (r) i (r) = i i (r)
2m
and consequently the ground-state expectation value of an
is also a functional of n0
observable O which yields the orbitals i that reproduce the density
n(r) of the original many-body system
 
 
O[n0 ] = [n0 ] O  [n0 ] .
def

N
2
In particular, the ground-state energy is a functional of n0 n(r) = ns (r) = |i (r)| .
i

  The eective single-particle potential can be written in

  [n0 ]
E0 = E[n0 ] = [n0 ] T + V + U more detail as
where
the contribution
of the external potential
  2
[n0 ] V  [n0 ] can be written explicitly in terms of e ns (r ) 3
the ground-state density n0 Vs (
r ) = V (
r ) + d r + VXC [ns (r)]
|r r |
 3

( ) ( )
where the second term denotes the so-called Hartree 0 I 0

= , = .
term describing the electron-electron Coulomb repulsion, 0 0 I
while the last term VXC is called the exchange-correlation To nd out eigen functions and corresponding energies
potential. Here, VXC includes all the many-particle inter- one solves the eigen function equation:
actions. Since the Hartree term and VXC depend on n(r)
, which depends on the i , which in turn depend on Vs H = E ,
T
, the problem of solving the KohnSham equation has to where = ((1), (2), (3), (4)) is a four com-
be done in a self-consistent (i.e., iterative) way. Usually ponent wave function and E is associated eigen energy.
one starts with an initial guess for n(r) , then calculates It is demonstrated in the article [13] that application of
the corresponding Vs and solves the KohnSham equa- the virial theorem to eigen function equation produces the
tions for the i . From these one calculates a new den- following formula for eigen energy of any bound state:
sity and starts again. This procedure is then repeated un-
E = mc2 || = mc2 |(1)|2 + |(2)|2
til convergence is reached. A non-iterative approximate
|(3)|2 |(4)|2 d ,
formulation called Harris functional DFT is an alternative
approach to this. and analogously the virial theorem applied to the eigen
function equation with squared Hamiltonian [14] (see also
NOTE1: The one-to-one correspondence between elec-
references therein) yields:
tron density and single-particle potential is not so smooth.
It contains kinds of non-analytic structure. Es [n] con- E 2 = m2 c4 + emc2 |V | .
tains kinds of singularities, cuts and branches. This Its easy to see that both written above formulas repre-
may indicate a limitation of our hope for representing sent density functionals. The former formula can be eas-
exchange-correlation functional in a simple analytic form. ily generalized for multi-electron case.[15]
NOTE2: It is possible to extend the DFT idea to the case NOTE1: M. Brack had received his result fteen years
of Green function G instead of the density n . It is called before 1998 when Nobel Prize in Chemistry was awarded
as LuttingerWard functional (or kinds of similar func- to Walter Kohn for the advancement of DFT methods. It
tionals), written as E[G] . However, G is determined not seems the author didn't associate his formula with DFT.
as its minimum, but as its extremum. Thus we may have
some theoretical and practical diculties. NOTE2: Neither of mentioned above formulas could be
employed to get electronic structure. So the rule give me
NOTE3: There is no one-to-one correspondence be- a functional and I calculate you the electronic structure
tween one-body density matrix n(r, r ) and the one-body doesn't work in general.
potential V (r, r ) . (Remember that all the eigenvalues
of n(r, r ) is unity). In other words, it ends up with a NOTE3: Universal functional doesn't exist as well as
theory similar as the Hartree-Fock (or hybrid) theory. so called correlation potential in general. That leaves
a question about existence of a functional with desired
property to calculate electronic structure open.
3 Relativistic Density Functional NOTE4: Relativistic DFT has the same problems with
non-relativistic limit as a conventional one including the
Theory (explicit functional fact that Pauli Exclusion Principle is still a postulate in
forms) non-relativistic theory.
NOTE5: Written above functionals are valid both for
The same theorems can be proven in the case of relativis- ground and excited bound states.
tic electrons thereby providing generalization of DFT for
relativistic case. Unlike nonrelativistic theory in relativis-
tic case its possible to derive a few exact and explicit for-
mulas for relativistic density functional.
Lets consider an electron in hydrogen-like ion obeying 4 Approximations (exchange-
relativistic Dirac equation. Hamiltonian H for relativistic
electron moving in the Coulomb potential can be chosen correlation functionals)
in the following form (atomic units are used):
The major problem with DFT is that the exact functionals
for exchange and correlation are not known except for the
p) + eV + mc
H = c( 2
free electron gas. However, approximations exist which
where V = eZ r is Coulomb potential of a point-like permit the calculation of certain physical quantities quite
nucleus, p is a momentum operator of electron, e , m and accurately.[16] In physics the most widely used approxi-
c are electron electric charge, mass and speed of light in mation is the local-density approximation (LDA), where
vacuum constants respectively, and nally and are set the functional depends only on the density at the coordi-
of Dirac 4 4 matrixes: nate where the functional is evaluated:
4 6 APPLICATIONS

magnetic elds have led to two dierent theories: current

LDA
EXC [n] = XC (n)n(r)d3 r.
The local spin-density approximation (LSDA) is a
straightforward generalization of the LDA to include
electron spin:
LSDA
EXC [n , n ] = XC (n , n )n(r)d3 r.
Highly accurate formulae for the exchange-correlation
energy density XC (n , n ) have been constructed from
quantum Monte Carlo simulations of jellium.[17]
The LDA assumes that the density is the same every-
where. Because of this, the LDA has a tendency to over-
estimate the exchange-correlation energy.[18] To correct
for this tendency, it is common to expand in terms of the
gradient of the density in order to account for the non-
homogeneity of the true electron density. This allows for
corrections based on the changes in density away from the
coordinate. These expansions are referred to as general-
ized gradient approximations (GGA)[19][20][21] and have
the following form:
density functional theory (CDFT) and magnetic eld den-
sity functional theory (BDFT). In both these theories, the
functional used for the exchange and correlation must be
generalized to include more than just the electron den-
sity. In current density functional theory, developed by
Vignale and Rasolt,[11] the functionals become dependent
on both the electron density and the paramagnetic cur-
rent density. In magnetic eld density functional theory,
developed by Salsbury, Grayce and Harris,[22] the func-
tionals depend on the electron density and the magnetic
eld, and the functional form can depend on the form of
the magnetic eld. In both of these theories it has been
dicult to develop functionals beyond their equivalent to
LDA, which are also readily implementable computation-
ally. Recently an extension by Pan and Sahni[23] extended
the Hohenberg-Kohn theorem for non constant magnetic
elds using the density and the current density as funda-
mental variables.
6 Applications

GGA
EXC [n , n ] = XC (n , n , n
, n
)n(r)d3 r.

Using the latter (GGA), very good results for molecular

geometries and ground-state energies have been achieved.
Potentially more accurate than the GGA functionals are
the meta-GGA functionals, a natural development after
the GGA (generalized gradient approximation). Meta-
GGA DFT functional in its original form includes the
second derivative of the electron density (the Lapla-
cian) whereas GGA includes only the density and its rst
derivative in the exchange-correlation potential.
Functionals of this type are, for example, TPSS and the
Minnesota Functionals. These functionals include a fur-
ther term in the expansion, depending on the density, the
gradient of the density and the Laplacian (second deriva-
C60 with isosurface of ground-state electron density as calculated
tive) of the density.
with DFT.
Diculties in expressing the exchange part of the energy
can be relieved by including a component of the exact In general, density functional theory nds increasingly
exchange energy calculated from HartreeFock theory. broad application in the chemical and material sciences
Functionals of this type are known as hybrid functionals. for the interpretation and prediction of complex system
behavior at an atomic scale. Specically, DFT com-
putational methods are applied for the study of systems
5 Generalizations to include mag- to synthesis and processing parameters. In such sys-
tems, experimental studies are often encumbered by in-
netic elds consistent results and non-equilibrium conditions. Ex-
amples of contemporary DFT applications include study-
The DFT formalism described above breaks down, to var- ing the eects of dopants on phase transformation be-
ious degrees, in the presence of a vector potential, i.e. a havior in oxides, magnetic behaviour in dilute mag-
magnetic eld. In such a situation, the one-to-one map- netic semiconductor materials and the study of magnetic
ping between the ground-state electron density and wave- and electronic behavior in ferroelectrics and dilute mag-
function is lost. Generalizations to include the eects of netic semiconductors.[24][25] Also, it has been shown that
 5

DFT has a good results in the prediction of sensitivity Equating the number of electrons in coordinate space to
of some nanostructures to environment pollutants like that in phase space gives:
SO2 [26] or Acrolein[27] as well as prediction of mechani-
cal properties.[28]
In practice, KohnSham theory can be applied in sev- n(r) =
eral distinct ways depending on what is being investi-
gated. In solid state calculations, the local density approx-
imations are still commonly used along with plane wave
basis sets, as an electron gas approach is more appro-
priate for electrons delocalised through an innite solid.
In molecular calculations, however, more sophisticated
functionals are needed, and a huge variety of exchange-
correlation functionals have been developed for chem-
ical applications. Some of these are inconsistent with
the uniform electron gas approximation, however, they
must reduce to LDA in the electron gas limit. Among
physicists, probably the most widely used functional is
the revised PerdewBurkeErnzerhof exchange model (a
direct generalized-gradient parametrization of the free
electron gas with no free parameters); however, this is
not suciently calorimetrically accurate for gas-phase
molecular calculations. In the chemistry community, one
popular functional is known as BLYP (from the name
Becke for the exchange part and Lee, Yang and Parr for
the correlation part). Even more widely used is B3LYP
which is a hybrid functional in which the exchange en-
ergy, in this case from Beckes exchange functional, is
combined with the exact energy from HartreeFock the-
ory. Along with the component exchange and correla-
tion funtionals, three parameters dene the hybrid func-
tional, specifying how much of the exact exchange is
mixed in. The adjustable parameters in hybrid function-
als are generally tted to a 'training set' of molecules. Un-
fortunately, although the results obtained with these func-
tionals are usually suciently accurate for most applica-
tions, there is no systematic way of improving them (in
contrast to some of the traditional wavefunction-based
methods like conguration interaction or coupled clus-
ter theory). Hence in the current DFT approach it is not
possible to estimate the error of the calculations without
comparing them to other methods or experiments.
7 ThomasFermi model
8 3
p (r).
3h 3 f
Solving for pf and substituting into the classical kinetic
energy formula then leads directly to a kinetic energy rep-
resented as a functional of the electron density:
1
p2 (n 3 )2 2
tT F [n] = n 3 (r)
2me 2me
2 5
TT F [n] = CF n(r)n 3 (r)d3 r = CF n 3 (r)d3 r
( ) 23
3h2 3
CF = .
10me 8
As such, they were able to calculate the energy of an
atom using this kinetic energy functional combined with
the classical expressions for the nuclear-electron and
electron-electron interactions (which can both also be
represented in terms of the electron density).
Although this was an important rst step, the Thomas
Fermi equations accuracy is limited because the result-
ing kinetic energy functional is only approximate, and
because the method does not attempt to represent the
exchange energy of an atom as a conclusion of the Pauli
principle. An exchange energy functional was added by
Dirac in 1928.
However, the ThomasFermiDirac theory remained
rather inaccurate for most applications. The largest
source of error was in the representation of the kinetic
energy, followed by the errors in the exchange energy,
and due to the complete neglect of electron correlation.
Teller (1962) showed that ThomasFermi theory cannot
describe molecular bonding. This can be overcome by
improving the kinetic energy functional.
The kinetic energy functional can be improved by adding
the Weizscker (1935) correction:[31][32]

2
The predecessor to density functional theory was the
ThomasFermi model, developed independently by TW [n] = |n(r)|2 3
d r.
both Thomas and Fermi in 1927. They used a statisti- 8m n(r)
cal model to approximate the distribution of electrons in
an atom. The mathematical basis postulated that elec-
trons are distributed uniformly in phase space with two 8 HohenbergKohn theorems
electrons in every h3 of volume.[29] For each element of
coordinate space volume d3 r we can ll out a sphere of The Hohenberg-Kohn theorems relate to any system con-
momentum space up to the Fermi momentum pf [30] sisting of electrons moving under the inuence of an ex-
ternal potential.

4 3 Theorem 1. The external potential (and hence the total

p (r). energy), is a unique functional of the electron density.
3 f
6 12 SEE ALSO

rl rl
If two systems of electrons, one trapped in a potential
dr|RlPP (r)|2 r2 = AE
dr|Rnl (r)|2 r2 .
v1 (r) and the other in v2 (r) , have the same ground-state 0 0
density n(r) then necessarily v1 (r) v2 (r) = const . where Rl (r). is the radial part of the wavefunction with
Corollary: the ground state density uniquely determines angular momentum l. , and pp. and AE. denote, re-
the potential and thus all properties of the system, includ- spectively, the pseudo wave-function and the true (all-
ing the many-body wave function. In particular, the HK electron) wave-function. The index n in the true wave-
functional, dened as F [n] = T [n] + U [n] is a universal functions denotes the valence level. The distance beyond
functional of the density (not depending explicitly on the which the true and the pseudo wave-functions are equal,
external potential). rl. , is also l. -dependent.
Theorem 2. The functional that delivers the ground state
energy of the system, gives the lowest energy if and only
if the input density is the true ground state density.
10 Electron smearing
For any positive integer N and potential v(r) , a den-
The electrons of system will occupy the lowest Kohn-
sity
functional F [n] exists such that E(v,N ) [n] = F [n] +
Sham eigenstates up to a given energy level according to
v(r)n(r)d3 r obtains its minimal value at the ground-
the Aufbau principle. This corresponds to the step-like
state density of N electrons in the potential v(r) . The
Fermi-Dirac distribution at absolute zero. If there are
minimal value of E(v,N ) [n] is then the ground state en-
several degenerate or close to degenerate eigenstates at
ergy of this system.
the Fermi level, it is possible to get convergence prob-
lems, since very small perturbations may change the elec-
tron occupation. One way of damping these oscilla-
9 Pseudo-potentials tions is to smear the electrons, i.e. allowing fractional
occupancies.[34] One approach of doing this is to assign
a nite temperature to the electron Fermi-Dirac distribu-
The many electron Schrdinger equation can be very tion. Other ways is to assign a cumulative Gaussian dis-
much simplied if electrons are divided in two groups: tribution of the electrons or using a Methfessel-Paxton
valence electrons and inner core electrons. The electrons method.[35][36]
in the inner shells are strongly bound and do not play a
signicant role in the chemical binding of atoms; they
also partially screen the nucleus, thus forming with the
nucleus an almost inert core. Binding properties are al-
11 Software supporting DFT
most completely due to the valence electrons, especially
in metals and semiconductors. This separation suggests DFT is supported by many Quantum chemistry and solid
that inner electrons can be ignored in a large number of state physics software packages, often along with other
cases, thereby reducing the atom to an ionic core that methods.
interacts with the valence electrons. The use of an ef-
fective interaction, a pseudopotential, that approximates
the potential felt by the valence electrons, was rst pro- 12 See also
posed by Fermi in 1934 and Hellmann in 1935. In spite
of the simplication pseudo-potentials introduce in cal- Basis set (chemistry)
culations, they remained forgotten until the late 50s.
Dynamical mean eld theory
Ab initio Pseudo-potentials
Gas in a box
A crucial step toward more realistic pseudo-potentials
was given by Topp and Hopeld[33] and more re- Harris functional
cently Cronin, who suggested that the pseudo-potential Helium atom
should be adjusted such that they describe the valence
charge density accurately. Based on that idea, modern KohnSham equations
pseudo-potentials are obtained inverting the free atom Local density approximation
Schrdinger equation for a given reference electronic
conguration and forcing the pseudo wave-functions to Molecule
coincide with the true valence wave functions beyond a Molecular design software
certain distance rl. . The pseudo wave-functions are also
forced to have the same norm as the true valence wave- Molecular modelling
functions and can be written as Quantum chemistry
ThomasFermi model
Rlpp (r) = Rnl
AE
(r). Time-dependent density functional theory
 7

13 Lists [9] Hohenberg, Pierre; Walter Kohn (1964). Inho-

mogeneous electron gas. Physical Review. 136
(3B): B864B871. Bibcode:1964PhRv..136..864H.
List of quantum chemistry and solid state physics
doi:10.1103/PhysRev.136.B864.
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[10] Levy, Mel (1979). Universal variational functionals of
List of software for molecular mechanics modeling electron densities, rst-order density matrices, and nat-
ural spin-orbitals and solution of the v-representability
problem. Proceedings of the National Academy of Sci-
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Density functional theory on arxiv.org

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Electron Density Functional Theory Lecture Notes

Density Functional Theory through Legendre Trans-

formationpdf
Kieron Burke : Book On DFT : " THE ABC OF
DFT " http://dft.uci.edu/doc/g1.pdf
Modeling Materials Continuum, Atomistic and
Multiscale Techniques, Book
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