tfrederiksen / inelastica
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
☆34Updated 3 months ago
Related projects ⓘ
Alternatives and complementary repositories for inelastica
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆62Updated 2 months ago
- Python scripts to manage and postprocess quantum espresso and yambo calculation.☆14Updated this week
- Tutorials for the sisl-TBtrans-TranSiesta suite☆33Updated last week
- Modeling and Crystallographic Utilities☆45Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆25Updated 8 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- Calculate ab initio spin-orbital coupling strength for Wannier tight-binding models.☆24Updated 8 months ago
- Converts the VASP WAVECAR to UNK files for wannier90.☆22Updated 4 years ago
- ☆46Updated 2 years ago
- A Python suite for manipulating VASP input and output☆44Updated 5 months ago
- DFT post processing tools☆23Updated 3 months ago
- Python modules for electron–phonon models☆29Updated last week
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated last month
- Tutorial material for hands-on sessions (work in progress)☆22Updated 3 years ago
- Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-pho…☆26Updated 4 years ago
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆43Updated last week
- Tools for Phono(3)py power users.☆30Updated last year
- A collection of examples for running different types of VASP calculations.☆28Updated 8 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Updated 2 years ago
- Construct phonon tight-binding model and calculate its topological properties☆24Updated 5 years ago
- Band unfolding for phonons☆50Updated 3 weeks ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- Band structure unfolding made easy!☆43Updated this week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago