# Density functional theory: An introduction

@article{Argaman2000DensityFT, title={Density functional theory: An introduction}, author={Nathan Argaman and Guy Makov}, journal={American Journal of Physics}, year={2000}, volume={68}, pages={69-79} }

Density functional theory(DFT) is one of the most widely used methods for ab initio calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often considered too lengthy to be included in various curricula. An alternative introduction to DFT is presented here, drawing on ideas which are well-known from thermodynamics, especially the idea of switching between different independent variables. The central…

## 22 Citations

### Density-Functional Theory in External Electric and Magnetic Fields

- Physics
- 2009

Density-functional theory (DFT) is one of the most widely used quantum mechanical approaches for calculating the structure and properties of matter on an atomic scale. It is nowadays routinely…

### Introduction to Classical Density Functional Theory by a Computational Experiment

- Physics
- 2014

We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are…

### Density functionals and model Hamiltonians: Pillars of many-particle physics

- Physics, Chemistry
- 2013

### Higher ionization energies of atoms in density-functional theory

- Physics
- 2013

Density-functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin, and the charge density of many-electron…

### The extended variable space approach to density functional theory in the canonical ensemble

- Mathematics
- 2002

Density functional theory (DFT) of classical fluids in the canonical ensemble (CE) is studied by means of Legendre transform techniques in an extended variable space. The constraint that arises from…

### Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method

- PhysicsJournal of physics. Condensed matter : an Institute of Physics journal
- 2021

A grand canonical potential is built for this inhomogeneous system to find the equivalence between H–AdResS and density functional theory (DFT), and it is verified that the external potential inducing a constant density profile is equal to the system’s excess chemical potential.

### A second-order unconstrained optimization method for canonical-ensemble density-functional methods.

- PhysicsThe Journal of chemical physics
- 2013

A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble…

### Dielectric preconditioner in density functional theory self-consistent field calculations

- Computer Science
- 2018

A new way of preconditioning is implemented as a part of an existing electronic structure simulation code package, the Fritz Haber Institute “ab initio molecular simulations”, which uses the static dielectric function of the system to speed up convergence.

### Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.

- PhysicsThe Journal of chemical physics
- 2014

It is shown that, in fact, all exchange-correlation functionals possess a derivative discontinuity, which arises naturally from the application of ensemble considerations within DFT, without any empiricism, and for small, finite systems, addition of this derivatives results in a greatly improved prediction for the fundamental gap.

## References

SHOWING 1-10 OF 57 REFERENCES

### Density Functional Theory of Electronic Structure

- Chemistry
- 1996

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r1,r2,r3,...).…

### Density Functionals for Coulomb Systems

- Physics
- 1983

The idea of trying to represent the ground state (and perhaps some of the excited states as well) of atomic, molecular, and solid state systems in terms of the diagonal part of the one-body reduced…

### Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

- Physics
- 1976

The aim of this paper is to advocate the usefulness of the spin-density-functional (SDF) formalism. The generalization of the Hohenberg-Kohn-Sham scheme to and SDF formalism is presented in its…

### Density functional theory for systems of very many atoms

- Chemistry
- 1995

The standard Kohn-Sham formulation of density functional theory (DFT) is limited, for practical reasons, to systems of less than about 50-100 atoms. The computational effort scales as N, where Nat is…

### Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

- PhysicsPhysical review. B, Condensed matter
- 1992

A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.

### The density functional formalism, its applications and prospects

- Physics
- 1989

A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is…

### Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem.

- ChemistryProceedings of the National Academy of Sciences of the United States of America
- 1979

The v-representability problem, which is especially severe for trial first-order density matrices, has been solved and universal variational functionals in Hartree-Fock and other restricted wavefunction theories are presented.

### Prediction of the Fermi surface as a test of density-functional approximations to the self - energy

- Physics
- 1976

Prediction of alkali-like Fermi surfaces is used as a test of the local and nonlocal density-functional approximations to the electron self-energy proposed by Sham and Kohn. This test is carried out…

### Self-interaction correction to density-functional approximations for many-electron systems

- Physics
- 1981

exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron…

### Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works

- Physics
- 1980

A complete wave-vector analysis has been made of the gradient coefficient for the exchange-correlation energy of a nonuniform electronic system. It is shown that the majority of the contribution…