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physics.chem-ph2019★ 23 cited
Semiclassical analysis of the quantum instanton approximation
Christophe L. Vaillant, Manish J. Thapa, Jiří Vaníček +1
We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contrib…
physics.chem-ph2018
Tunneling-splittings from path-integral molecular dynamics using a Langevin thermostat
C L Vaillant, D J Wales, S C Althorpe
We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD).…