An open-source program package for first-principles calculation based on a mixed augmented plane wave method (the PMT method). For various physical systems, this package performs electronic structure calculation and structure optimization by LDA, GGA, LDA+U and so on. It further can treat quasi-particle excitation with high accuracy by the quasi-particle self-consistent GW method. It implements several original methods not included in other program packages, and is maintained by the version control system, Git.
Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.
Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.
Code for unfolding first-principles electronic energy bands calculated using supercells into the corresponding primary-cell Brillouin zone. It uses maximally-localized Wannier functions calculated using Wannier90.
DCA++ is a software framework to solve correlated electron problems with modern quantum cluster methods. This code provides a state of the art implementation of the dynamical cluster approximation (DCA) and its DCA+ extension. As the cluster solvers, DCA++ provides the continuous-time auxiliary field QMC (CT-AUX) , the continuous-time hybridization expansion (CT-HYB) restricted to single-site problems, the high temperature series expansion (HTS) and the exact diagonalization(ED).
Software framework for performing configurational sampling in disordered systems. It has been developed with an emphasis on multi-component solid-state systems such as metal and oxide alloys. At present, Quantum Espresso, VASP and aenet can be used as energy calculators, and massively-parallel first-principles thermodynamic sampling is performed by combining them with the replica exchange Monte Carlo method.
ERmod is software for calculating the free energy in soft, molecular aggregate. This program rapidly and accurately calculates the free energy of binding of a molecule in the aggregate through combination of the molecular dynamics simulation and the energy-representation theory of solvation. The solubility of a molecule can be determined with ERmod in arbitrary solvent including supercritical fluid and ionic liquid. Assessment is also possible for the binding strength and site of a molecule in micelle, lipid membrane or protein.
An exact diagonalization package for a wide range of quantum lattice models (e.g. multi-orbital Hubbard model, Heisenberg model, Kondo lattice model). HΦ also supports the massively parallel computations. The Lanczos algorithm for obtaining the ground state and thermal pure quantum state method for finite-temperature calculations are implemented. In addition, dynamical Green’s functions can be calculated using Kω, which is a library of the shifted Krylov subspace method. It is possible to perform simulations for real-time evolution from ver. 3.0.
A pre/post-processing application for SIESTA and TranSIESTA. This application can calculate phonon frequencies, electron-phonon coupling, and contributions of inelastic scattering to the conductance. It also provides a Python interface for accessing data in the Hamiltonian output from SIESTA.