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.
PASP: Property analysis and simulation package for materials
Note: This paper is part of the JCP Special Topic on Computational Materials Discovery.
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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