Name: Shoutao Zhang
Type: User
Company: Northeast Normal University
Bio: Research on novel structures and exotic properties of materials based on first-principles calculation methods
Location: Changchun, Jilin, China
Blog: https://orcid.org/0000-0002-0971-8831
Shoutao Zhang's Projects
Ab initio simulator for thermal transport and lattice anharmonicity
Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).
A repository for quantum chemistry basis sets
Conversion from BSE XML to new JSON format
BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data
Calculate s, p or d band centers from VASP DOSCAR files using python 3
Official electron build of diagrams.net
Phonon Analysis from Molecular Dynamics Data
POST code for second order elastic constant
Automatically generates FORtran Documentation from comments within the code.
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
ab-initio nonadiabatic molecular dynamics program
Fermi surface generation, analysis and visualisation.
Please cite this code: J. Gao, Q. Wu, C. Persson, Z. Wang, Irvsp: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.
A software to calculate thermal conductivity quickly and accurately
band plot using python matplotlib
python workflow for GW-BSE calculation
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
A Python library for electronic structure pre/post-processing
Python program to evaluate off-resonance Raman activity using VASP code as the backend.
Fixing bond length in relaxation process for VASP
VASP - Localized Orbital Locator
Fix lattice component(s) during relaxation in VASP
a python class for dealing with VASP WAVECAR.
Use 3D visualization software Mayavi to visualize VASP POSCAR file.