Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction
AD Becke - The Journal of chemical physics, 1992 - pubs.aip.org
Previous work by the author on diatomic molecules and by others on polyatomic systems
has revealed that Kohn–Sham density‐functional theory with ''gradient corrected''exchange …
has revealed that Kohn–Sham density‐functional theory with ''gradient corrected''exchange …
A new mixing of Hartree–Fock and local density‐functional theories
AD Becke - The Journal of chemical physics, 1993 - pubs.aip.org
Previous attempts to combine Hartree-Fock theory with local density-functional theory have
been unsuccessful in applications to molecular bonding. We derive a new coupling of these …
been unsuccessful in applications to molecular bonding. We derive a new coupling of these …
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
pseudopotential the most powerful ab initio quantum-mechanical modeling method …
Local density functional theory of atoms and molecules
A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Perspective: Fifty years of density-functional theory in chemical physics
AD Becke - The Journal of chemical physics, 2014 - pubs.aip.org
Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …
become the most popular electronic structure method in computational physics and …
The density functional formalism, its applications and prospects
RO Jones, O Gunnarsson - Reviews of Modern Physics, 1989 - APS
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 …
particles exactly to the solution of single-particle Hartree-type equations has obvious …
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
J Hafner - Journal of computational chemistry, 2008 - Wiley Online Library
During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …
of the interactions between electrons and between electrons and atomic nuclei have …