Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster

2010 ◽  
Vol 132 (14) ◽  
pp. 144108 ◽  
Author(s):  
Kimichi Suzuki ◽  
Masanori Tachikawa ◽  
Motoyuki Shiga
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Path Integral ◽  
Fourth Order ◽  
Water Cluster ◽  
Fluoride Ion ◽  
Hybrid 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.

AN EFFICIENT METHOD TO CALCULATE FIELD THEORIES WITH DYNAMICAL FERMIONS

1991 ◽  
Vol 02 (02) ◽  
pp. 561-600 ◽  
Author(s):  
MARCIA G. DO AMARAL ◽  
M. KISCHINHEVSKY ◽  
C. ARAGÃO DE CARVALHO ◽  
F.L. TEIXEIRA
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Fourth Order ◽  
Efficient Method ◽  
Field Theories ◽  
Step Size ◽  
Time Step ◽  
Acceptance Probability ◽  
Hybrid Monte Carlo ◽  
Time Step Size

We discuss the application of the Hybrid Monte Carlo method for models that describe conducting polymers, namely the Su-Schrieffer-Heeger and the Krive-Rozhavskii models. We use a fourth order Leap Frog algorithm, in order to decrease the number of Monte Carlo rejections. We also make a detailed study of which solver has the best performance in each phase of the theory as well as the dependence of the acceptance probability as a function of the time step size and other parameters.

Sign in / Sign up

Export Citation Format

Share Document