Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] afad_v1_0.tar.gz(24804 Kbytes)|
|Manuscript Title: MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo|
|Authors: Tao Zeng, Nicholas Blinov, Grégoire Guillon, Hui Li, Kevin P. Bishop, Pierre-Nicholas Roy|
|Program title: MoRiBS-PIMC|
|Catalogue identifier: AFAD_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 204(2016)170|
|Programming language: C++ and Fortran77.|
|Computer: Any computers with OpenMP libraries installed.|
|Operating system: Linux.|
|RAM: On the order of hundreds of MBytes and system-dependent. See section 5 for examples.|
|Supplementary material: The full input data for the examples is available for download.|
|Keywords: Molecular rotors, Microscopic superfluidity, Bosons, Path-integrals.|
|Classification: 16.02, 16.10, 16.13, 23.|
External routines: Lapack routine, dsyev, is needed in a subprogram asymrho.f. Dynamic library for quadruple precision floating number arithmetics is needed for subprograms asymrho.f and symrho.f and linden.f to tabulate rotational propagator, energy and heat capacity estimator. The source codes of these programs are distributed with the main program.
Nature of problem:
Many body quantum physics, rigid-body rotation, atomic and molecular clusters, bosonic exchange and superfluidity
Path-integral Monte Carlo simulations and worm algorithm for permutation sampling
See section 1 of the manuscript for details.
This is the first program that combines the worm algorithm for bosonic permutation sampling and general rigid-body rotation for asymmetric tops. The program has extensive applications in quantum molecular dynamics and it has been parallelized via OpenMP.
The program can be used to interpret and predict spectroscopic Andronikashvili experiments conducted on microscopic superfluids.
System dependent. See section 5 for examples.
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