QijingZheng / Hefei-NAMDLinks
ab-initio nonadiabatic molecular dynamics program
☆116Updated last year
Alternatives and similar repositories for Hefei-NAMD
Users that are interested in Hefei-NAMD are comparing it to the libraries listed below
Sorting:
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 3 months ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- band plot using python matplotlib☆178Updated last year
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆90Updated 5 years ago
- Effective Mass Calculator for Semiconductors☆111Updated 5 years ago
- Fix lattice component(s) during relaxation in VASP☆133Updated last month
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆73Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 7 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- ☆127Updated 6 years ago
- ☆73Updated 8 months ago
- ☆65Updated 2 years ago
- VASPKIT_manual markdown source!☆81Updated 6 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- Concentric Approximation - Non-adiabatic Coupling☆25Updated last month
- Export Eigenvectors from Phonopy format to VESTA☆51Updated last year
- Occupation matrix control modification VASP☆53Updated 6 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆123Updated 3 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Updated this week
- Ab initio simulator for thermal transport and lattice anharmonicity☆184Updated 2 weeks ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Updated 2 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated 2 years ago
- ☆61Updated 3 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆178Updated 2 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated last month
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated last week
- An updated version of the VASP2WANNIER90v2 interface☆106Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated this week
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，…☆67Updated 4 years ago