Current time in Korea 18:22 Mar 28 (Thu) Year 2024 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 7
BKCSDE 32(7)
July 20, 2011 

 
Title
Quantum mechanical effects on dynamical behavior of simple liquids
Author
Taejun Kim, Hyojoon Kim *
Keywords
Quantum correction approach, Correlation function, Diffusion constant, Quantum dynamics, Quantum-classical calculation
Abstract
We evaluate quantum-mechanical velocity autocorrelation functions from classical molecular dynamics simulations using quantum correction approaches. We apply recently developed approaches to supercritical argon and liquid neon. The results show that the methods provide a solution more efficient than previous methods to investigate quantum-mechanical dynamic behavior in condensed phases. Our numerical results are found to be in excellent agreement with the previous quantum-mechanical results.
Page
2233 - 2236
Full Text
PDF