Results 231 to 240 of about 242,070 (264)

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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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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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 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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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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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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Density functional theory

2017
V tomto článku jsou zkoumány elektronické a optické vlastnosti parateluritu TeO2 (Alpha-TeO2) monokrystal pod tlakem do 9 GPa pomocí výpočtů prvních zásad v rámci teorie funkční hustoty ; In this communication, the electronic and optical properties of paratellurite TeO2 ( Alpha-TeO2) single crystal under pressure up to 9 GPa are investigated by means ...
Naseri, Mosayeb, Jalilian, Jaafar, Al-Jaary, Ali H. Reshak   +2 more
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Challenges for Density Functional Theory

Chemical Reviews, 2011
Aron J, Cohen, Paula, Mori-Sánchez, Weitao, Yang   +2 more
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Computational predictions of energy materials using density functional theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A Persson   +2 more
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Combining Wave Function Methods with Density Functional Theory for Excited States

Chemical Reviews, 2018
Christopher J Cramer, Laura Gagliardi, Pragya Verma   +2 more
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