Efficient Free-Energy Calculation of Proton Transfer by Constrained Density Functional Theory and Geometrically Restrained Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Tatsuya Joutsuka ◽  
Koji Ando
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Proton Transfer ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Functional Theory

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.

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