| Texto completo | |
| Autor(es): |
Aoto, Yuri Alexandre
;
da Silva, Marcio Fabiano
Número total de Autores: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | PHYSICAL REVIEW A; v. 102, n. 5, p. 16-pg., 2020-11-06. |
| Resumo | |
The set of all electronic states that can be expressed as a single Slater determinant forms a submanifold, isomorphic to the Grassmannian, of the projective Hilbert space of wave functions. We explored this fact by using tools of Riemannian geometry of Grassmannians as described by [Absil et al., Acta Appl. Math. 80. 199 (2004)] to propose an algorithm that converges to a Slater determinant that is a critical point of the overlap function with a correlated wave function. This algorithm can be applied to quantify the entanglement or correlation of a wave function. We show that this algorithm is equivalent to the Newton method using the standard parametrization of Slater determinants by orbital rotations, but it can be more efficiently implemented because the orbital basis used to express the correlated wave function is kept fixed throughout the iterations. We present the equations of this method for a general configuration interaction wave function and for a wave function with up to double excitations over a reference determinant. Applications of this algorithm to selected electronic systems are also presented and discussed. (AU) | |
| Processo FAPESP: | 17/21199-0 - As variedades diferenciáveis da teoria da estrutura eletrônica |
| Beneficiário: | Yuri Alexandre Aoto |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |
| Processo FAPESP: | 18/04617-6 - As variedades diferenciáveis da teoria da estrutura eletrônica |
| Beneficiário: | Yuri Alexandre Aoto |
| Modalidade de apoio: | Bolsas no Brasil - Jovens Pesquisadores |