Detalhe da pesquisa
1.
Semilocal Meta-GGA Exchange-Correlation Approximation from Adiabatic Connection Formalism: Extent and Limitations.
J Phys Chem A
; 127(41): 8685-8697, 2023 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-37811903
2.
Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas.
J Chem Phys
; 159(24)2023 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38149733
3.
Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole.
J Chem Phys
; 157(2): 024102, 2022 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35840391
4.
Plasmon Couplings from Subsystem Time-Dependent Density Functional Theory.
J Phys Chem A
; 125(33): 7246-7259, 2021 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-34403247
5.
Accurate density functional made more versatile.
J Chem Phys
; 155(2): 024103, 2021 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34266258
6.
Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids.
J Chem Phys
; 155(11): 114102, 2021 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34551544
7.
Unveiling the Physics Behind Hybrid Functionals.
J Phys Chem A
; 124(27): 5606-5614, 2020 Jul 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-32551627
8.
Insights from the density functional performance of water and water-solid interactions: SCAN in relation to other meta-GGAs.
J Chem Phys
; 153(21): 214116, 2020 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33291896
9.
The ab initio density functional theory applied for spin-polarized calculations.
J Chem Phys
; 152(5): 054109, 2020 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32035473
10.
Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems.
Phys Chem Chem Phys
; 19(44): 30249-30260, 2017 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29110003
11.
Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.
J Chem Phys
; 146(6): 064105, 2017 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28201888
12.
Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.
J Comput Chem
; 37(22): 2081-90, 2016 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27357413
13.
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method.
J Chem Phys
; 145(14): 144102, 2016 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27782500
14.
Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.
J Chem Phys
; 142(15): 154121, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25903880
15.
Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.
J Chem Phys
; 141(2): 024113, 2014 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25028005
16.
Self-Consistent Implementation of Kohn-Sham Adiabatic Connection Models with Improved Treatment of the Strong-Interaction Limit.
J Chem Theory Comput
; 18(10): 5936-5947, 2022 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36094908
17.
Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.
J Chem Phys
; 135(11): 114111, 2011 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21950854
18.
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage.
J Chem Theory Comput
; 17(2): 804-817, 2021 Feb 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33445879
19.
Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations.
J Chem Theory Comput
; 16(8): 4983-4992, 2020 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-32559078
20.
Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms.
J Chem Theory Comput
; 16(12): 7413-7430, 2020 Dec 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-33205659