How to remove the spurious resonances from ring polymer molecular dynamics

Journal of Chemical Physics

Volumn 140, Issue 23, 2014, Pages

  Rossi, Mariana ^a   Ceriotti, Michele ^b   Manolopoulos, David E ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROELECTRIC MATERIALS; FRICTION; QUANTUM THEORY; THERMOSTATS; TRIBOLOGY;

OPTIMAL DAMPING; PARRINELLO-RAHMAN; QUANTUM DYNAMICS; QUANTUM TUNNELING; REACTION RATE THEORY; RESONANCE PROBLEM; SPURIOUS RESONANCE; TRANSITION STATE APPROXIMATIONS;

MOLECULAR DYNAMICS;

EID: 84903119806     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4883861     Document Type: Article

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