Detalhe da pesquisa
1.
The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory.
Annu Rev Phys Chem
; 74: 193-218, 2023 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36696591
2.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
3.
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory.
J Chem Phys
; 153(7): 074114, 2020 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32828077
4.
Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies.
J Phys Chem A
; 121(1): 342-347, 2017 Jan 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28004931
5.
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT.
J Chem Phys
; 147(21): 214107, 2017 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29221411
6.
Ground-state energy as a simple sum of orbital energies in Kohn-Sham theory: a shift in perspective through a shift in potential.
Phys Rev Lett
; 113(11): 113002, 2014 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-25259974
7.
Tight constraints on the exchange-correlation potentials of degenerate states.
J Chem Phys
; 140(18): 18A537, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832345
8.
Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number.
J Chem Phys
; 140(18): 18A538, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832346
9.
Average local ionization energies in the Hartree-Fock and Kohn-Sham theories.
J Phys Chem A
; 113(7): 1384-9, 2009 Feb 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-19170562
10.
On the best partitioning of the density functional energy.
J Mol Model
; 24(11): 311, 2018 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30306275
11.
Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.
J Chem Theory Comput
; 14(2): 684-692, 2018 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29298061
12.
Relation between exchange-only optimized potential and Kohn-Sham methods with finite basis sets, and effect of linearly dependent products of orbital basis functions.
J Chem Phys
; 128(10): 104104, 2008 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18345874
13.
Generalizations of the Hohenberg-Kohn theorem: I. Legendre transform constructions of variational principles for density matrices and electron distribution functions.
J Chem Phys
; 124(5): 054101, 2006 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-16468845
14.
Special Issue in Honor of John P. Perdew for His 65th Birthday.
J Chem Theory Comput
; 5(4): 675-8, 2009 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26609571