Detalhe da pesquisa
1.
Exchange-correlation entropy from the generalized thermal adiabatic connection.
J Chem Phys
; 160(15)2024 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38629600
2.
Using projection operators with maximum overlap methods to simplify challenging self-consistent field optimization.
J Comput Chem
; 43(6): 382-390, 2022 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34936117
3.
Comparing correlation components and approximations in Hartree-Fock and Kohn-Sham theories via an analytical test case study.
J Chem Phys
; 157(5): 054102, 2022 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35933215
4.
Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas.
J Chem Phys
; 156(13): 134104, 2022 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35395908
5.
Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory.
Phys Rev Lett
; 119(3): 033003, 2017 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28777595
6.
Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem.
Phys Rev Lett
; 116(23): 233001, 2016 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27341227
7.
DFT: A Theory Full of Holes?
Annu Rev Phys Chem
; 66: 283-304, 2015 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-25830374
8.
Challenges for large scale simulation: general discussion.
Faraday Discuss
; 224(0): 309-332, 2020 12 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33227116
9.
New density-functional approximations and beyond: general discussion.
Faraday Discuss
; 224(0): 166-200, 2020 12 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33232402
10.
Excitations and benchmark ensemble density functional theory for two electrons.
J Chem Phys
; 140(18): 18A541, 2014 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24832349
11.
Møller-Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes.
J Chem Theory Comput
; 19(17): 5835-5850, 2023 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37642270
12.
Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue.
J Chem Theory Comput
; 18(5): 3039-3051, 2022 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35472264
13.
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models.
J Chem Theory Comput
; 18(12): 7286-7297, 2022 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36445860