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.
Fitting data to a scaling law of critical phenomena, we automatically estimate critical point and indices. Since Bayesian method is flexible, we can use all data in a critical region.
An open-source application for first-principles calculation utilizing all-electron method. This application produces band structure and allows structure relaxation by high-accuracy electronic structure calculations based on linearized augmented plane wave (LAPW) method for a wide range of systems. It is suited to magnetic materials, and can deal with relativistic effects such as the spin-orbit interaction.
An application for evaluation of thermoelectric properties and its visualization. Seebeck coefficients and Peltier coefficients can be calculated from output of the first-principles applications, OpenMX and TranSIESTA. Obtained results as well as electron density and density of states can be visualized.
CrySPY is a crystal structure prediction tool by utilizing first-principles calculations and a classical MD program. Only by inputting chemical composition, crystal structures can be automatically generated and searched. In ver. 0.6.1, random search, Bayesian optimization, and LAQA are available as searching algorithms. CrySPY is interfaced with VASP, Quantum ESPRESSO, and LAMMPS.
QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), orbital space auxiliary field QMC (AFQMC) and a number of other advanced QMC algorithms are implemented.
An ab-initio calculation package for X-ray spectrum analysis. X-ray spectra such as XAFS, XANES, etc. are predicted theoretically by multiple-scattering calculations based on real-space Green’s function formalism. A graphical user interface is provided. The license is provided for a fee for both non-profit and commercial users.
Tool for performing analytical continuation for many-body Green’s functions by using the maximum entropy method. From the data of the Green functions on the imaginary axis, users can obtain the values of the Green’s functions on the real axis. This tool supports the several different Green’s functions (Bozonic, Fermionic, anomalous, etc.).
Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.
An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).