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Adiabatic molecular dynamics

H Kwon, Z Morrow, C Kelley, E Jakubikova, Interpolation Methods for Molecular Potential Energy Surface Construction, JPCA 125, 9725 (2021)

Tuckerman M E, Ab initio molecular dynamics: basic concepts, current trends and novel applications, JPC 14, R1297 (2002)

R Car, M Parrinello, Unified approach for molecular dynamics and density functional theory, PRL 55, 2471 (1985)


M G Paterlini, D M Ferguson, Constant temperature simulations using the Langevin equation with velocity Verlet integration, CP 236, 243 (1998)