6533b834fe1ef96bd129df1c
RESEARCH PRODUCT
Rotational Motion of Linear Molecules in Three Dimensions. A Path-Integral Monte Carlo Approach
D. MarxD. Marxsubject
PhysicsGeneral Chemical EngineeringQuantum Monte CarloMonte Carlo methodGeneral ChemistryCondensed Matter PhysicsHybrid Monte CarloModeling and SimulationDynamic Monte Carlo methodGeneral Materials ScienceMonte Carlo integrationDiffusion Monte CarloStatistical physicsPath integral Monte CarloInformation SystemsMonte Carlo molecular modelingdescription
Abstract A path-integral Monte Carlo (PIMC) simulation method for the rotational motion of linear molecules in three dimensions is presented. The technique is applied to an H2 impurity in a static crystal-field. The resulting orientational distributions from quantum and classical simulations are obtained and discussed. The algorithm suffers from the “sign problem” of quantum simulations. However, as can be seen by comparing the low temperature simulation result to the variational solution of the Schrodinger equation, the PIMC method captures the quantum fluctuations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1994-01-01 | Molecular Simulation |