Association simulation by a metallic Car–Parrinello dynamics

Abstract

AbstractWe implemented a metallic Car–Parrinello dynamics in which the additional dynamics of the pseudo‐eigenvalue matrix and the two‐thermostat scheme are combined. Molecular dynamics with the new scheme allows us simultaneously to treat the level crossing at the Fermi level and to access the trajectory in which the system evolves just above the Born–Oppenheimer surface. We applied the scheme to associations between Si‐clusters in which there are some degenerate levels at the Fermi level. In the association of two Si dimers, the energy levels of the Kohn–Sham orbitals, which are estimated from temporal Hamiltonian matrixes, evolve reasonably with showing level crossings. We discussed scopes of this new dynamics. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003