Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella (1) , Alessandro Coretti (1) , Rodolphe Vuilleumier (2) , Giovanni Ciccotti (3, 4, 5)

1 EPFL - Ecole Polytechnique Fédérale de Lausanne
2 PASTEUR - Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
3 Dipartimento di Fisica [Roma La Sapienza]
4 IAC - Istituto per le Applicazioni del Calcolo "Mauro Picone"
5 School of Physics [UCD Dublin]

A symplectic, time-reversible algorithm for adiabatically separated systems that exactly samples the Born–Oppenheimer probability distribution is presented and its numerical efficiency is demonstrated on an orbital-free DFT simulation of solid Na.

Domaines: Physique [physics]; Chimie

Sara Bonella, Alessandro Coretti, Rodolphe Vuilleumier, Giovanni Ciccotti. Adiabatic motion and statistical mechanics via mass-zero constrained dynamics. Physical Chemistry Chemical Physics, 2020, 22 (19), pp.10775-10785. ⟨10.1039/D0CP00163E⟩. ⟨hal-04013985⟩