Documents Javier Junquera Molecular dynamics in different ensembles.

Slide 1Javier Junquera Molecular dynamics in different ensembles Slide 2 Equations of motion for atomic systems Classical equation of motion for a system of molecules interacting…

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…