Density functional theory: An introduction

  title={Density functional theory: An introduction},
  author={Nathan Argaman and Guy Makov},
  journal={American Journal of Physics},
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… 
Density-Functional Theory in External Electric and Magnetic Fields
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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.
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Dielectric preconditioner in density functional theory self-consistent field calculations
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.


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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
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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.
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.
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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.
  • M. Levy
  • Chemistry
    Proceedings 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.
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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
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In the more than half century since the semiclassical Thomas-Fermi theory of the atom was introduced, there have been literally thousands of publications based on that theory; they encompass a broad