MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo

Published: 1 July 2016| Version 1 | DOI: 10.17632/ss78bgv3c5.1
Tao Zeng, Nicholas Blinov, Grégoire Guillon, Hui Li, Kevin P. Bishop, Pierre-Nicholas Roy


Abstract We provide the source code of our in-house program MoRiBS-PIMC. This program was developed to simulate rigid molecules rotating in bosonic clusters composed of helium atoms, parahydrogen molecules or any other bosonic point solvent particles. The program can be employed to obtain superfluid response, structural and energetic properties as well as imaginary time correlation functions of dipole operators. These quantities can be used to interpret and predict the results of spectroscopic Androni... Title of program: MoRiBS-PIMC Catalogue Id: AFAD_v1_0 Nature of problem Many body quantum physics, rigid-body rotation, atomic and molecular clusters, bosonic exchange and superfluidity Versions of this program held in the CPC repository in Mendeley Data AFAD_v1_0; MoRiBS-PIMC; 10.1016/j.cpc.2016.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Statistical Physics, Computational Physics, Thermodynamics