Density functional theory of freezing for quantum systems. I. Path integral formulation of general theory

1990 ◽  
Vol 92 (5) ◽  
pp. 3034-3039 ◽  
Author(s):  
John D. McCoy ◽  
Steven W. Rick ◽  
A. D. J. Haymet
Keyword(s):  
Density Functional Theory ◽  
General Theory ◽  
Path Integral ◽  
Density Functional ◽  
Quantum Systems ◽  
Integral Formulation ◽  
Path Integral Formulation ◽  
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.

Density functional theory of freezing for quantum systems. II. Application to helium

1990 ◽  
Vol 92 (5) ◽  
pp. 3040-3047 ◽  
Author(s):  
Steven W. Rick ◽  
John D. McCoy ◽  
A. D. J. Haymet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Quantum Systems ◽  
Functional Theory
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