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.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry