Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes

Journal of Chemical Physics

Volumn 135, Issue 6, 2011, Pages

  Pérez, Alejandro ^a,c   Tuckerman, Mark E ^b  

^a NEW YORK UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c Centro Joxe Mari Korta   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BOLTZMANN OPERATORS; BULK SYSTEM; END-TO-END DISTANCES; HIGHER ORDER; HYDROGEN MOLECULE; MODEL SYSTEM; OPEN-PATH; PATH INTEGRAL; PATH-INTEGRAL MOLECULAR DYNAMICS; POSTERIORI; POTENTIAL UTILITY; WATER MODELS; WEIGHTING FACTORS;

ALGORITHMS; CALCULATIONS; DYNAMICS; ESTIMATION; FACTORIZATION; MATHEMATICAL OPERATORS; QUANTUM THEORY;

MOLECULAR DYNAMICS;

EID: 80051893240     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3609120     Document Type: Article

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