Wyszukiwarka
Wyniki wyszukiwania dla: bomd
Znaleźliśmy mało wyników, wypróbuj alternatywnej metody wyszukiwania.
Filtry
wszystkich: 2
wybranych: 1
Filtry wybranego katalogu
Wyniki wyszukiwania dla: bomd
-
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...