Finite temperature ab initio calculation by path integral Monte Carlo method

1997 ◽  
Vol 65 (5) ◽  
pp. 471-476
Author(s):  
H. Kawabe ◽  
K. Kodama ◽  
H. Nagao ◽  
K. Nishikawa
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Ab Initio ◽  
Path Integral ◽  
Finite Temperature ◽  
Ab Initio Calculation ◽  
Path Integral Monte Carlo

scholarly journals One-component fermion plasma on a sphere at finite temperature

2018 ◽  
Vol 29 (08) ◽  
pp. 1850064
Author(s):  
Riccardo Fantoni
Keyword(s):  
Monte Carlo ◽  
Distribution Function ◽  
Monte Carlo Method ◽  
Thermodynamic Properties ◽  
Radial Distribution Function ◽  
Path Integral ◽  
Finite Temperature ◽  
Computer Experiment ◽  
Nonzero Temperature ◽  
Path Integral Monte Carlo

We study through a computer experiment, using the restricted path integral Monte Carlo method, a one-component fermion plasma on a sphere at finite, nonzero, temperature. We extract thermodynamic properties like the kinetic and internal energy per particle and structural properties like the radial distribution function. This study could be relevant for the characterization and better understanding of the electronic properties of hollow graphene spheres.

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.

Sign in / Sign up

Export Citation Format

Share Document