A python package for automatic calculation of magnetic effective interactions between atoms (exchange and Dzyaloshinskii-Moriya interactions) from ab initio Hamiltonians based on Wannier functions and LCAO calculations. The package can postprocess Hamiltonians calculated using Wannier90, Siesta, and OpenMX. Input files for magnetic structure simulators such as Vampire can also be generated.
TC++ is open-source software for ab initio calculations using the transcorrelated (TC) method. In TC++, users can take account of electron correlations in a Jastrow correlation factor based on the TC method. Electronic structures obtained by Quantum ESPRESSO can be used as an initial state of TC++.
A first principles calculation program using all electron mixture based approach. It targets broad physical systems such as isolated systems, surfaces and interfaces, and crystals, and it calculates all electronic states from core electrons to valence electrons. It deals with calculation methods such as the GW method, and also deals with parallel calculations. It can execute with high accuracy molecular dynamics calculations for electronic excited states based on time dependent density functional theory.
An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.
Python wrapper to manage jobs for the ab initio Monte Carlo package TurboRVB. By combining with a workflow management application, TurboWorkflows, users can perform high-throughput calculations based on TurboRVB.
Ab initio quantum Monte Carlo solver for both molecular and bulk electronic systems. By using the geminal/Pfaffian wavefunction with the Jastrow correlator as the trial wavefunction, users can perform highly accurate variational calculations, structural optimizations and ab initio molecular dynamics for both classical and quantum nuclei.
Application for performing first-principles simulations with an implicit solvent model. The code is released as a patch to VASP. The user can perform molecular dynamics as well as reaction analysis using e.g., nudged elastic band method.
WannierTools is an open-source software package for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. Users can perform calculations of the Wilson loop, positions of Weyl/Dirac points, nodal line structures, andthe Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.
WEST is a package for calculating excited spectrum by using the one-shot GW method. Before calculating the excited spectrum, it is necessary to obtain the ground states from the DFT calculations (LDA/GGA/hybrid functional) by Quantum ESPRESSO. To reduce the numerical cost, WEST uses the algorithm that does not require the unoccupied bands. It is also possible to include the spin-orbit couplings and to perform the large-scale calculations at supercomputers. Installation and formats of input files are basically the same as those of Quantum ESPRESSO.