Portal de Periódicos da CAPES

New technique for molecular-dynamics computer simulations: Hellmann-Feynman theorem and subspace Hamiltonian approach

1986; American Physical Society; Volume: 33; Issue: 10 Linguagem: Inglês

10.1103/physrevb.33.7099

1095-3795

Madhu Menon, Roland E. Allen,

Quantum Information and Cryptography

In the past, molecular-dynamics computer simulations have employed model potentials of the interaction between atoms. Here we introduce a new molecular-dynamics technique in which atomic forces are computed from the total electronic energy of the system of interacting atoms. The method is illustrated by trajectories for Al and As atoms scattering off the relaxed (110) surface of GaAs.