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

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

First-principles method that combines ESM and RISM to treat solvation effects such as at electrode-electrolyte interfaces (implemented in Quantum ESPRESSO)

• Compute electronic states at electrode-electrolyte interfaces and of ions in solution

First-principles electronic structure package based on density functional theory, norm-conserving pseudopotentials and optimized pseudo-atomic basis functions

• Compute electronic and atomic structures of molecules, solids, surfaces and interfaces from first principles
• Analyze magnetism, transport, core-level excitations and other properties from first principles

First-principles software that computes RPA response functions, Wannier functions and matrix elements of screened interactions to derive effective models of materials

• Derive low-energy effective models (interaction parameters) of materials from first-principles calculations