scholarly journals Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

2015 ◽  
Vol 143 (9) ◽  
pp. 094102 ◽  
Author(s):  
Animesh Agarwal ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Liquid Water ◽  
Adaptive Resolution ◽  
Grand Canonical

scholarly journals Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

2019 ◽  
Vol 21 (1) ◽  
pp. 409-417 ◽  
Author(s):  
Daniel C. Elton ◽  
Michelle Fritz ◽  
Marivi Fernández-Serra
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Path Integral ◽  
Liquid Water ◽  
Density Functional ◽  
Energy Surface ◽  
Dynamics Simulation ◽  
Functional Theory

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

Classical and path-integral molecular-dynamics study on liquid water and ice melting using non-empirical TTM2.1-F model

2019 ◽  
Vol 117 (22) ◽  
pp. 3241-3253 ◽  
Author(s):  
Xue Yong ◽  
Christian J. Burnham ◽  
Niall J. English ◽  
John S. Tse
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Liquid Water ◽  
Ice Melting

scholarly journals Towards open boundary molecular dynamics simulation of ionic liquids

2017 ◽  
Vol 19 (6) ◽  
pp. 4701-4709 ◽  
Author(s):  
Christian Krekeler ◽  
Luigi Delle Site
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Open Boundary ◽  
Adaptive Resolution ◽  
Grand Canonical

We extend the use of the adaptive resolution (AdResS) method in its grand canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride.

scholarly journals From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

2017 ◽  
Vol 147 (24) ◽  
pp. 244104 ◽  
Author(s):  
Karsten Kreis ◽  
Kurt Kremer ◽  
Raffaello Potestio ◽  
Mark E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Adaptive Resolution ◽  
Ring Polymer
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