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

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)摘要 我们提供自研程序MoRiBS-PIMC的源代码。该程序专为模拟由氦原子、仲氢分子或其他玻色型点溶剂粒子构成的玻色团簇中刚性分子的转动行为而开发。本程序可用于获取超流响应、结构与能量性质，以及偶极算符的虚时关联函数。这些物理量可用于解释和预测光谱学相关实验的结果（原文未完整收尾：Androni...）。 程序标题：MoRiBS-PIMC 目录号：AFAD_v1_0 问题本质：多体量子物理、刚体转动、原子与分子团簇、玻色交换与超流性 Mendeley Data中的CPC存储库程序版本：AFAD_v1_0; MoRiBS-PIMC; 10.1016/j.cpc.2016.02.025 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）

搜集汇总

背景与挑战

背景概述

该数据集是MoRiBS-PIMC程序的源代码，用于通过路径积分蒙特卡洛方法模拟玻色子溶剂（如氦原子或仲氢分子）中分子转子的量子行为。程序能计算超流响应、结构能量性质和虚时间相关函数，适用于物理化学和计算物理领域的研究。数据集发布于2016年，版本为1，包含23MB的压缩文件。