scholarly journals Accelerating Ab Initio Simulation via Nested Monte Carlo and Machine Learned Reference Potentials

2020 ◽  
Vol 124 (26) ◽  
pp. 5488-5497
Author(s):  
Ryan B. Jadrich ◽  
Jeffery A. Leiding
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Ab Initio Simulation

scholarly journals Monte Carlo ab initio simulation of the absorption spectrum of Na4

1993 ◽  
Vol 175 (2-3) ◽  
pp. 289-297 ◽  
Author(s):  
Romuald Poteau ◽  
Daniel Maynau ◽  
Fernand Spiegelmann
Keyword(s):  
Monte Carlo ◽  
Absorption Spectrum ◽  
Ab Initio ◽  
Ab Initio Simulation

A-Site Diffusion in La1 −xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

2013 ◽  
Vol 160 (8) ◽  
pp. F877-F882 ◽  
Author(s):  
B. Puchala ◽  
Y.-L. Lee ◽  
D. Morgan
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Calculations ◽  
A Site

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

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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