Documents Javier Junquera Molecular dynamics in the microcanonical (NVE) ensemble: the Verlet algorithm.

Difficulty: how to deal accurately with both the core and valence electrons Javier Junquera Molecular dynamics in the microcanonical (NVE) ensemble: the Verlet algorithm…

Documents Javier Junquera

Difficulty: how to deal accurately with both the core and valence electrons Javier Junquera Molecular dynamics in the microcanonical (NVE) ensemble: the Verlet algorithm…