Transition Dipole Moments from VASP WAVECAR
☆25Oct 2, 2022Updated 3 years ago
Alternatives and similar repositories for VASP_TDM
Users that are interested in VASP_TDM are comparing it to the libraries listed below
Sorting:
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- Julia codes to play with Phonons☆24Nov 7, 2018Updated 7 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Geometric analysis of crystal structures☆16Jun 16, 2022Updated 3 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆35Nov 2, 2021Updated 4 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- AiiDA plugin for the Wannier90 code☆12May 10, 2024Updated last year
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Calculating electron-phonon couplings with DFTB.☆10Updated this week
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 4 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- VASP Syntax for the VIM editor☆11Feb 13, 2019Updated 7 years ago
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Nov 6, 2025Updated 4 months ago
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆57Nov 11, 2025Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Updated this week
- A Python program for calculating the surface SHG yield for semiconductors.☆19Sep 15, 2025Updated 5 months ago
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Oct 6, 2019Updated 6 years ago
- A library of Python modules for reading/writing and manipulating data associated with the wannier90 code☆14Mar 30, 2021Updated 4 years ago
- ☆12Jan 29, 2018Updated 8 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆14May 26, 2025Updated 9 months ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Feb 18, 2026Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆66Nov 26, 2025Updated 3 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion