A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems.
J Phys Condens Matter
; 34(49)2022 Oct 21.
Article
em En
| MEDLINE
| ID: mdl-36220012
ABSTRACT
We introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of20â¼50×in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2demonstrates favorable agreements with standard quantum-chemical calculations Bytautaset al(2007J. Chem. Phys.127164317).
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Assunto da revista:
BIOFISICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Estados Unidos