scholarly journals Path-integral molecular dynamics simulation of3C−SiC

2008 ◽  
Vol 77 (4) ◽  
Author(s):  
Rafael Ramírez ◽  
Carlos P. Herrero ◽  
Eduardo R. Hernández ◽  
Manuel Cardona
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Path Integral ◽  
Dynamics Simulation

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.

Geometric Isotope Effect on the N2H7+ Cation and N2H5− Anion by Ab Initio Path Integral Molecular Dynamics Simulation

ChemPhysChem ◽  
2008 ◽  
Vol 9 (3) ◽  
pp. 383-387 ◽  
Author(s):  
Hiroaki Ishibashi ◽  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Isotope Effect ◽  
Path Integral ◽  
Dynamics Simulation

Theoretical study of the dissociative photodetachment dynamics of the hydrated superoxide anion cluster

2021 ◽  
Author(s):  
Yu Hashimoto ◽  
Kohei Saito ◽  
Toshiyuki Takayanagi ◽  
Hiroto Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Path Integral ◽  
Superoxide Anion ◽  
Theoretical Study ◽  
Dynamics Simulation ◽  
Simulation Methods ◽  
Anion Cluster ◽  
Dissociative Photodetachment ◽  
Ring Polymer

The dissociative photodetachment of the hydrated superoxide anion cluster, O2−·H2O + hν → O2 + H2O + e−, is theoretically investigated using path-integral and ring-polymer molecular dynamics simulation methods, which...

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