Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

2017 ◽  
Vol 146 (9) ◽  
pp. 094105 ◽  
Author(s):  
Ramachandran Subramanian ◽  
Andrew J. Schultz ◽  
David A. Kofke
Keyword(s):  
Monte Carlo ◽  
Path Integral ◽  
Monte Carlo Calculation ◽  
Diatomic Molecules ◽  
Virial Coefficients ◽  
Path Integral Monte Carlo

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.

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