Path integral molecular dynamics simulation of solid para-hydrogen with an aluminum impurity

2002 ◽  
Vol 365 (5-6) ◽  
pp. 487-493 ◽  
Author(s):  
Dina T Mirijanian ◽  
Millard H Alexander ◽  
Gregory A Voth
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Path Integral ◽  
Dynamics Simulation ◽  
Para Hydrogen

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
Sign in / Sign up

Export Citation Format

Share Document