Calculating electron-phonon couplings with DFTB.
☆10Feb 20, 2026Updated 2 weeks ago
Alternatives and similar repositories for dftbephy
Users that are interested in dftbephy are comparing it to the libraries listed below
Sorting:
- Electron-phonon averaged approximation☆11Jun 30, 2025Updated 8 months ago
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated last week
- Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYST…☆17Feb 26, 2026Updated last week
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Dec 31, 2025Updated 2 months ago
- Creating elastic structures using LAMMPS☆12Jan 30, 2023Updated 3 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆35Apr 19, 2024Updated last year
- Semi-empirical tight-binding computation of the electronic structure of semiconductors☆13Dec 31, 2025Updated 2 months ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 5 months ago
- Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures☆23Mar 12, 2022Updated 3 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated 11 months ago
- An open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 6 years ago
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 4 months ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Feb 11, 2021Updated 5 years ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆13Mar 4, 2021Updated 5 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆60Feb 27, 2026Updated last week
- End-to-end code for predicting Curie temp. and other magnetic properties of 2D materials.☆14Aug 31, 2022Updated 3 years ago
- band unfolding using quantum espresso☆12Jul 7, 2023Updated 2 years ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- A code to simulate linearized phonon transport☆15May 7, 2017Updated 8 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- A python package of utils for DFT, Tight binding, etc.☆16Nov 21, 2025Updated 3 months ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- A Python library to calculate elastic properties of materials.☆60Jul 23, 2025Updated 7 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- ☆12Jan 29, 2018Updated 8 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆35Nov 2, 2021Updated 4 years ago
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆79Aug 3, 2025Updated 7 months ago
- Density matrix embedding theory for periodic systems☆18Dec 3, 2021Updated 4 years ago