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.
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21 March 2021
Research Article|
March 15 2021
PASP: Property analysis and simulation package for materials
Feng Lou;
Feng Lou
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
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X. Y. Li;
X. Y. Li
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
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J. Y. Ji;
J. Y. Ji
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
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H. Y. Yu;
H. Y. Yu
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
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J. S. Feng;
J. S. Feng
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
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X. G. Gong;
X. G. Gong
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
2
Shanghai Qizhi Institution
, Shanghai 200232, China
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H. J. Xiang
H. J. Xiang
a)
1
Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University
, Shanghai 200433, China
2
Shanghai Qizhi Institution
, Shanghai 200232, China
a)Author to whom correspondence should be addressed: hxiang@fudan.edu.cn
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a)Author to whom correspondence should be addressed: hxiang@fudan.edu.cn
Note: This paper is part of the JCP Special Topic on Computational Materials Discovery.
J. Chem. Phys. 154, 114103 (2021)
Article history
Received:
January 11 2021
Accepted:
February 22 2021
Citation
Feng Lou, X. Y. Li, J. Y. Ji, H. Y. Yu, J. S. Feng, X. G. Gong, H. J. Xiang; PASP: Property analysis and simulation package for materials. J. Chem. Phys. 21 March 2021; 154 (11): 114103. https://doi.org/10.1063/5.0043703
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