Results 271 to 280 of about 10,862,879 (307)

A conundrum for density functional theory

Science, 2017
DFT studies may sometimes get the right results for the wrong ...
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Aspects of Density Functional Theory

Philosophical Magazine B, 1984
At the University of North Carolina we began doing research on density functional theory in 1974. The aspects with which we have been involved can be readily identified from the titles of our published papers.1–52 These have included the discussion of the concepts of electronegativity, atom in molecule, and pressure;7,15,19,40 establishment of the long-
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Relativistic density functional theory

2005
In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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Density-Functional Theory of the Band Gap

Physical Review B, 1985
Publisher Summary This chapter discusses the density-functional theory (DFT) of the band gap. Emphasizing the dependence of the density functionals on the number of particles brings out the difference between the highest occupied energy of the (N +1)-particle system and the (N + 1) th level of the N-particle system.
, Sham, , Schlüter
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Annual Review of Physical Chemistry, 2003
▪ Abstract  Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Overview of Density Functional Theory

1995
In these lectures I will first offer some “warm-up exercises” for density functional theory (DFT), to help prepare the ground for the many interesting papers which will follow. After that I will present some very recent work which promises to allow density functional calculations for systems of very many (103 − 105) atoms.
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Symmetry in density-functional theory

Physical Review A, 1993
The formal structure of density-functional theory in the constrained-search formulation is analyzed and a theory is derived which is symmetrized with respect to the symmetry group of the Hamiltonian operator. This theory is valid for an arbitrary given electronic system and takes into account symmetries in spin as well as in ordinary space.
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Density-functional theory vs density-functional fits

The Journal of Chemical Physics, 2022
Kohn–Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades. The earliest DFT approximations were based on uniform electron gas models completely free of empirical parameters. Tremendous improvements were made by incorporating
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Corollary to density-functional theory

Physical Review A, 1990
It is shown that the exact total-energy eigenvalue of the Schrodinger equation is a functional of the Hartree-Fock charge density. Furthermore, the exact correlation energy, defined as the correction to the Hartree-Fock energy, is a universal functional of the Hartree-Fock charge density.
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Density functional theory

2013
Contents The Kohn–Sham equations 256 The exchange–correlation energy 257 The exchange–correlation potential 257 Example 30.1: Deriving an exchange–correlation potential 257 Solution of the equations 258
Peter Atkins, Julio de Paula, Ronald Friedman   +2 more
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