期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 11, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0043703
关键词
-
资金
- NSFC [11825403, 11991061]
- Program for Professor of Special Appointment (Eastern Scholar)
- Qing Nian Ba Jian Program
- Anhui Provincial Natural Science Foundation [1908085MA10]
- Opening Foundation of State Key Laboratory of Surface Physics Fudan University [KF2019_07]
The PASP software package integrates several functionalities and has been successfully applied to diverse physical systems, demonstrating its usefulness, high efficiency, and reliability. Further developments are expected to make PASP a general-purpose tool for material simulation and property calculation of condensed matters.
We have developed a software package, namely, PASP (Property Analysis and Simulation Package for materials), to analyze the structural, electronic, magnetic, and thermodynamic properties of complex condensed matter systems. Our package integrates several functionalities including symmetry analysis, global structure searching methods, effective Hamiltonian methods, and Monte Carlo simulation methods. In conjunction with first-principles calculations, PASP has been successfully applied to diverse physical systems. In this paper, we give a brief introduction to its main features and underlying theoretical formulism. Some typical applications are provided to demonstrate the usefulness, high efficiency, and reliability of PASP. We expect that further developments will make PASP a general-purpose tool for material simulation and property calculation of condensed matters.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据