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 …
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 …
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 …
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 …
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 …
[BOOK][B] A chemist's guide to density functional theory
W Koch, MC Holthausen - 2015 - books.google.com
" Chemists familiar with conventional quantum mechanics will applaud and benefit greatly
from this particularly instructive, thorough and clearly written exposition of density functional …
from this particularly instructive, thorough and clearly written exposition of density functional …
[BOOK][B] Density functional theory: an approach to the quantum many-body problem
RM Dreizler, EKU Gross - 2012 - books.google.com
Density Functional Theory is a rapidly develo** branch of many-particle physics that has
found applications in atomic, molecular, solid-state and nuclear physics. This book …
found applications in atomic, molecular, solid-state and nuclear physics. This book …
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
AD Becke - The Journal of chemical physics, 1996 - pubs.aip.org
A new dynamical correlation functional is constructed subject to a small number of simple,
yet key, requirements not all satisfied by existing functionals in the literature. The new …
yet key, requirements not all satisfied by existing functionals in the literature. The new …
Density functional theory: Its origins, rise to prominence, and future
RO Jones - Reviews of modern physics, 2015 - APS
In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …
formalism in chemistry and materials science has grown in an astonishing fashion. The …