Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In the second article of the series, we present the Gibbs2 code, a Fortran90 reimplementation of the original Gibbs program [Comput. Phys. Commun. 158 (2004) 57] for the calculation of pressure–temperature dependent thermodynamic properties of solids under the quasiharmonic approximation. We have taken advantage of the detailed analysis carried out in the first paper to implement robust fitting techniques. In addition, new models to introduce temperature effects have been incorporated, from ... Title of program: Gibbs2 Catalogue Id: AEJI_v1_0 Nature of problem Given the static E(V) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation. Versions of this program held in the CPC repository in Mendeley Data AEJI_v1_0; Gibbs2; 10.1016/j.cpc.2011.05.009

本程序源自贝尔法斯特女王大学（Queen's University Belfast）馆藏的CPC程序库（1969-2018年）。
摘要：本系列第二篇文章中，我们介绍了Gibbs2代码——一款用于准谐近似（quasiharmonic approximation）下固体压强-温度相关热力学性质计算的Fortran90重实现版本，其原型为刊载于[Comput. Phys. Commun. 158 (2004) 57]的原始Gibbs程序。我们借鉴了首篇论文中的详尽分析，实现了鲁棒性拟合技术。此外，本程序还新增了用于引入温度效应的新模型，源自……
程序名称：Gibbs2
目录编号：AEJI_v1_0
问题范畴：给定固体的静态E(V)曲线，以及可选的振动信息（如声子态密度（phonon density of states)），在准谐近似框架下，计算任意温度与压强下固体的平衡体积及热力学性质。
Mendeley数据集中CPC程序库收录的本程序版本：AEJI_v1_0; Gibbs2; 10.1016/j.cpc.2011.05.009

搜集汇总

背景与挑战

背景概述

该数据集包含Gibbs2程序的代码和文档，用于计算固体在准谐波近似下的热力学性质。程序提供了稳健的拟合技术和新的温度效应模型，适用于多个物理领域的研究。