Path-integral Monte Carlo techniques for rotational motion in two dimensions: Quenched, annealed, and no-spin quantum-statistical averages

1992 ◽  
Vol 45 (12) ◽  
pp. 8968-8971 ◽  
Author(s):  
D. Marx ◽  
P. Nielaba
Keyword(s):  
Monte Carlo ◽  
Path Integral ◽  
Rotational Motion ◽  
Two Dimensions ◽  
Path Integral Monte Carlo ◽  
Monte Carlo Techniques ◽  
Spin Quantum ◽  
Quantum Statistical

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.

TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION

2013 ◽  
Vol 12 (04) ◽  
pp. 1350026 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Monte Carlo ◽  
Temperature Dependence ◽  
Equilibrium Constant ◽  
Path Integral ◽  
Thermodynamic Integration ◽  
Partition Functions ◽  
Integration Path ◽  
Path Integral Monte Carlo

The thermodynamic integration/path integral Monte Carlo (TI/PIMC) method of calculating the temperature dependence of the equilibrium constant quantum mechanically is applied to O + HCl ⇌ OH + Cl reaction. The method is based upon PIMC simulations for energies of the reactants and the products and subsequently on thermodynamic integration for the ratios of partition functions. PIMC calculations are performed with the primitive approximation (PA) and the Takahashi–Imada approximation (TIA).

Rotational ordering in solid deuterium and hydrogen: A path integral Monte Carlo study

1997 ◽  
Vol 55 (18) ◽  
pp. 12253-12266 ◽  
Author(s):  
T. Cui ◽  
E Cheng ◽  
B. J. Alder ◽  
K. B. Whaley
Keyword(s):  
Monte Carlo ◽  
Path Integral ◽  
Monte Carlo Study ◽  
Path Integral Monte Carlo ◽  
Solid Deuterium

Path integral Monte Carlo simulations: Study of the efficiency of energy estimators

1995 ◽  
Vol 103 (13) ◽  
pp. 5720-5724 ◽  
Author(s):  
Pedro Alexandrino Fernandes ◽  
Alfredo Palace Carvalho ◽  
J. P. Prates Ramalho
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Path Integral ◽  
Path Integral Monte Carlo
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