Record Details

Quantum oscillator in a heat bath

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Quantum oscillator in a heat bath
 
Creator VALLURPALLI, P
PANDEY, PK
TEMBE, BL
 
Subject density-matrix evolution
molecular-dynamics
simulation
density matrix evolution
vibrational spectrum
quantum harmonic oscillator
bi-exponential perturbation potential
hellmann-feynman force
runge kutta method
molecular dynamics
bath particles
 
Description In the present article, We use the density matrix evolution method to study the effect of a model solvent on the vibrational spectrum of a diatomic solute particle. The effect of the solvent is considered as a perturbation oil the Hamiltonian of the quantum subsystem consisting of a harmonic oscillator. The bath particles are treated classically. The perturbation potential representing the interaction between the solute and the solvent is represented in a bi-exponential form. This provides ail effective way to evaluate the required matrix elements needed to compute the evolution of the density matrix. The model calculations indicate that the repulsive parts of the potential dominate causing blue shifts in the vibrational frequencies.
 
Publisher SPRINGER-VERLAG BERLIN
 
Date 2011-10-24T01:00:30Z
2011-12-15T09:11:21Z
2011-10-24T01:00:30Z
2011-12-15T09:11:21Z
2009
 
Type Proceedings Paper
 
Identifier COMPUTATIONAL SCIENCE - ICCS 2009,5545,197-202
978-3-642-01972-2
0302-9743
http://dspace.library.iitb.ac.in/xmlui/handle/10054/15289
http://hdl.handle.net/100/2011
 
Source 9th International Conference on Computational Science,Baton Rouge, LA,MAY 25-27, 2009
 
Language English