About

crystmatch is developed by the Xin-Zheng Li (李新征) Group at the School of Physics, Peking University. Our research focuses on computer simulations of material properties, covering a wide range of first-principles methods in condensed matter physics and theoretical chemistry, as well as some fundamental theories in statistical physics. These methods and theories include, for example:

• Path-integral methods for the description of statistical nuclear quantum effects (closed-path & open-path, distinguishable particles and bosonic or fermionic systems),

• The instanton method for quantum tunneling,

• The initial value representation method for quantum dynamics,

• Crystal structure matching for solid-solid phase transitions,

• Non-equilibrium Green's function theory for quantum friction and quantum dragging, and

• The Yang-Lee theory for phase transitions.

If you use crystmatch in your research, please cite the following paper:

[1] FC Wang, QJ Ye, YC Zhu, and XZ Li, Physical Review Letters 132, 086101 (2024)

In addition to our research group, we would like to express our gratitude to:

• Dr. Félix Therrien, for his pioneering work and guidance on orientation analysis;

• Yi-Chi Zhang (张亦弛), for his crucial feedback on RMSD calculations;

• Wuji Han (韩无极) and Zhilin Chang (常稚林), for their contributions to parallelization.

You are welcome to contact us at wfc@pku.edu.cn for any questions, feedback or comments regarding crystmatch.