Premium
Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters
Author(s) -
Maluendes S. A.,
Dupuis M.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420512
Subject(s) - silicon , ab initio , molecular dynamics , chemical physics , molecular physics , potential energy surface , chemistry , energy (signal processing) , computational chemistry , atomic physics , materials science , physics , quantum mechanics , organic chemistry
Abstract A few classical nuclear trajectories at finite temperature have been calculated from ab initio SCF energy gradients. They have been used as an alternative means to search for local minimum energy structures on the Born–Oppenheimer surfaces for some elemental silicon clusters. The approach is found to be beneficial in yielding different structures of silicon clusters. In other cases, the trajectories stay trapped in only one region of the phase space.