Category: Electronic structure (solid state physics)

Framework for configurational sampling of multi-component disordered systems, such as metal and oxide alloys, using machine-learning models that reproduce first-principles energies

• Run configurational sampling with a model trained on first-principles energies

Integrated package for model and ab initio calculations with dynamical mean-field theory (DMFT)

• Obtain spectral functions of strongly correlated electron systems with DMFT
• Run DMFT calculations combined with first-principles calculations

Toolkit that generates Quantum ESPRESSO and Wannier90 input files from CIF files and automates the workflow and band-structure analysis

• Automatically prepare inputs from a CIF file through to Wannier function calculations
• Compare DFT and Wannier90 band structures

Generates input files for first-principles codes (VASP, Quantum ESPRESSO, OpenMX, AkaiKKR) from CIF files (part of HTP-tools)

• Prepare first-principles inputs for many crystal structures at once

Python tool for generating and editing AkaiKKR input files and exploring high-entropy alloy compositions with ODAT-SE

• Generate many variations of AkaiKKR input files by replacing atom types
• Optimize high-entropy alloy compositions by coupling AkaiKKR calculations with search algorithms

Interface tool for using Wannier functions generated by Quantum ESPRESSO and Wannier90 as input to RESPACK

• Derive effective models in RESPACK using Wannier90 Wannier functions

A Python library for Symmetry-Adapted Closest Wannier (SymCW) Tight-Binding model based on Plane-Wave DFT calculation.

Python toolkit for semi-automatically estimating hydrogen-like initial projections of Wannier functions

• Determine initial projections for Wannier90 semi-automatically
• Generate input files for Wannier90 and Quantum ESPRESSO

A Python library for crystallographic symmetry operations and Symmetry-Adapted Multipole Basis (SAMB).

Shared helper modules for ODAT-SE based AkaiKKR workflows

• Manipulate AkaiKKR input files and run MPI-parallel jobs from ODAT-SE with shared utilities

[Tutorial] Tutorials for TurboRVB, TurboGenius, and TurboWorkflows