WeibinChu / Hefei-NAMD-DEV
Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping methods to investigate ultrafast dynamics of excited carriers and their coupling to other quasiparticles in real and momentum space, energy and time scale.
☆15Updated last year
Related projects ⓘ
Alternatives and complementary repositories for Hefei-NAMD-DEV
- ☆25Updated 2 years ago
- ☆11Updated 6 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- Python scripts to calculate thermoelectric properties by using NEGF method in OpenMX code (http://www.openmx-square.org/).☆8Updated 5 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Builds 2D heterostructures via coincidence lattice theory.☆12Updated last year
- Unfolding the band structure of a supercell obtained with VASP☆24Updated last year
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Updated 2 years ago
- Interfacial Phonon code☆25Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆13Updated 3 years ago
- A python package of utils for DFT, Tight binding, etc.☆14Updated 5 months ago
- Python version ofthe BandUP code☆20Updated last month
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆25Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 4 years ago
- DFT post processing tools☆23Updated 3 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- Construct phonon tight-binding model and calculate its topological properties☆24Updated 5 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- A play ground for PythTb, Kwant, Pybinding and Wannier90 👾, and MORE☆12Updated 5 years ago
- Technical software application for creating tight-binding Hamiltonian from DFT results☆15Updated last year
- Visualizations☆11Updated 2 years ago
- KPROJ: A Band Unfolding Program☆35Updated 4 months ago
- some toolkits for VASP☆27Updated 3 years ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆22Updated 4 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆12Updated 2 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 2 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- Projected Electronic Bands in Quantum Espresso☆13Updated 10 months ago
- TDEP Tutorials☆20Updated last year