| Texto completo | |
| Autor(es): |
Camargo, Jesus
;
Lavor, Carlile
Número total de Autores: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | ADVANCED THEORY AND SIMULATIONS; v. 7, n. 11, p. 10-pg., 2024-07-15. |
| Resumo | |
In many chemical physics calculations, efficient computation of interatomic distances and their derivatives using internal coordinates is essential for understanding molecular structure and dynamics. This paper explores the homogeneous coordinate system as an alternative framework to simplify these calculations. It is proven that computing interatomic distances using the Euclidean model of 3D space requires almost 60% more operations than the homogeneous model, which may represent a significant difference in molecular dynamics simulations. This paper explores the homogeneous coordinate system as an alternative framework to simplify chemical physics calculations that require efficient computation of interatomic distances and their derivatives using internal coordinates. It proves that computing interatomic distances using the Euclidean model of 3D space requires almost 60% more operations than the homogeneous model. image (AU) | |
| Processo FAPESP: | 13/07375-0 - CeMEAI - Centro de Ciências Matemáticas Aplicadas à Indústria |
| Beneficiário: | Francisco Louzada Neto |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 23/08706-1 - Métodos computacionais de otimização |
| Beneficiário: | Ernesto Julián Goldberg Birgin |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |