scholarly journals Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials

2018 ◽  
Vol 212 ◽  
pp. 467-497 ◽  
Author(s):  
Giovanni Garberoglio ◽  
Piotr Jankowski ◽  
Krzysztof Szalewicz ◽  
Allan H. Harvey
Keyword(s):  
Monte Carlo ◽  
Heavy Water ◽  
Path Integral ◽  
Monte Carlo Methods ◽  
Virial Coefficients ◽  
Quantum Calculation ◽  
Path Integral Monte Carlo ◽  
The Third ◽  
Ab Initio Potentials ◽  
State Of Art

Path-Integral Monte Carlo methods were applied to calculate the second, B(T), and the third, C(T), virial coefficients for water and heavy water from state-of-art flexible potentials.

Dynamical estimation of neuron and network properties II: path integral Monte Carlo methods

2012 ◽  
Vol 106 (3) ◽  
pp. 155-167 ◽  
Author(s):  
Mark Kostuk ◽  
Bryan A. Toth ◽  
C. Daniel Meliza ◽  
Daniel Margoliash ◽  
Henry D. I. Abarbanel
Keyword(s):  
Monte Carlo ◽  
Path Integral ◽  
Monte Carlo Methods ◽  
Path Integral Monte Carlo ◽  
Network Properties

Fourier path-integral Monte Carlo methods: Partial averaging

1985 ◽  
Vol 55 (1) ◽  
pp. 1-4 ◽  
Author(s):  
J. D. Doll ◽  
Rob D. Coalson ◽  
David L. Freeman
Keyword(s):  
Monte Carlo ◽  
Path Integral ◽  
Monte Carlo Methods ◽  
Path Integral Monte Carlo

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

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