Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes

2011 ◽  
Vol 135 (6) ◽  
pp. 064104 ◽  
Author(s):  
Alejandro Pérez ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Higher Order ◽  
Open Path

Proton momentum distribution in water: an open path integral molecular dynamics study

2007 ◽  
Vol 126 (23) ◽  
pp. 234504 ◽  
Author(s):  
Joseph A. Morrone ◽  
Varadharajan Srinivasan ◽  
Daniel Sebastiani ◽  
Roberto Car
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Momentum Distribution ◽  
Proton Momentum ◽  
Open Path

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

2014 ◽  
Vol 135 ◽  
pp. 203-216 ◽  
Author(s):  
Carlos Pinilla ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
Guillaume Ferlat ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
O Isotopes ◽  
Equilibrium Fractionation

scholarly journals Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

2018 ◽  
Vol 14 (2) ◽  
pp. 499-511 ◽  
Author(s):  
Alex Albaugh ◽  
Teresa Head-Gordon ◽  
Anders M. N. Niklasson
Keyword(s):  
Molecular Dynamics ◽  
Higher Order

scholarly journals Dimension-free path-integral molecular dynamics without preconditioning

2020 ◽  
Vol 152 (10) ◽  
pp. 104102 ◽  
Author(s):  
Roman Korol ◽  
Jorge L. Rosa-Raíces ◽  
Nawaf Bou-Rabee ◽  
Thomas F. Miller
Keyword(s):  
Molecular Dynamics ◽  
Free Path ◽  
Path Integral
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