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DFTB+ general package for performing fast atomistic simulations
WannierTools: An open-source software package for novel topological materials. Full documentation:
Analysis of quantum chemical interactions in molecules and solids.
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using …
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.
Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
Calculate parity of a k point using WAVECAR
Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYSTAL SYSTEM by performing the basic Monte Carlo methods. Metrop…
Simple program to calculate thermoelectric properties of 2D materials
Pre- and post-processing tools for phonon-based calculations