On the calculation of dynamical properties of solvated electrons by maximum entropy analytic continuation of path integral Monte Carlo data

1996 ◽  
Vol 105 (16) ◽  
pp. 7064-7078 ◽  
Author(s):  
E. Gallicchio ◽  
B. J. Berne
Keyword(s):  
Monte Carlo ◽  
Analytic Continuation ◽  
Maximum Entropy ◽  
Path Integral ◽  
Monte Carlo Data ◽  
Solvated Electrons ◽  
Path Integral Monte Carlo ◽  
Dynamical Properties

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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