Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

2014 ◽  
Vol 141 (19) ◽  
pp. 194112 ◽  
Author(s):  
Ye Luo ◽  
Andrea Zen ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties ◽  
Monte Carlo Approach

scholarly journals Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

2015 ◽  
Vol 142 (14) ◽  
pp. 144111 ◽  
Author(s):  
Andrea Zen ◽  
Ye Luo ◽  
Guglielmo Mazzola ◽  
Leonardo Guidoni ◽  
Sandro Sorella
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Water ◽  
Quantum Monte Carlo ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Vibrational properties of silica species in MgO–SiO2 glasses obtained from ab initio molecular dynamics

2013 ◽  
Vol 346 ◽  
pp. 22-33 ◽  
Author(s):  
Georg Spiekermann ◽  
Matthew Steele-MacInnis ◽  
Piotr M. Kowalski ◽  
Christian Schmidt ◽  
Sandro Jahn
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Properties

scholarly journals MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

2020 ◽  
pp. 523-543
Author(s):  
Jürg Hutter ◽  
Jan Wilhelm ◽  
Vladimir V. Rybkin ◽  
Mauro Del Ben ◽  
Joost VandeVondele
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Ab Initio ◽  
Monte Carlo Sampling ◽  
Ab Initio Molecular Dynamics
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