Detalhe da pesquisa
1.
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.
J Chem Phys
; 152(12): 124119, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241132
2.
Nonadiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density-Functional Theory.
Phys Rev Lett
; 120(15): 157701, 2018 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29756889
3.
Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.
J Chem Phys
; 148(11): 114108, 2018 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-29566524
4.
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.
Phys Chem Chem Phys
; 17(47): 31371-96, 2015 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25721500
5.
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
J Chem Phys
; 143(5): 054106, 2015 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26254641
6.
Generalized Pauli constraints in reduced density matrix functional theory.
J Chem Phys
; 142(15): 154108, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25903867
7.
Quasi-particle energy spectra in local reduced density matrix functional theory.
J Chem Phys
; 141(16): 164120, 2014 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25362285
8.
Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory.
J Chem Theory Comput
; 12(6): 2668-78, 2016 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27171683