Detalhe da pesquisa
1.
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
J Chem Phys
; 152(12): 124101, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241125
2.
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
J Chem Phys
; 157(3): 039901, 2022 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35868926
3.
Extended Lagrangian Excited State Molecular Dynamics.
J Chem Theory Comput
; 14(2): 799-806, 2018 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-29316401
4.
Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen.
J Chem Theory Comput
; 13(12): 6191-6200, 2017 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29039935
5.
Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.
J Chem Theory Comput
; 11(6): 2697-704, 2015 Jun 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26575565
6.
Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.
J Chem Theory Comput
; 11(10): 4644-54, 2015 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-26574255
7.
Sample preserving deep interface characterization technique.
Phys Rev Lett
; 97(26): 266106, 2006 Dec 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-17280435