An open-source application for first-principles calculation based on all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.
RSPACE is a first-principles code package based on a real-space finite-difference pseudo-potential method. It computes electronic states with high-speed and high precision in aperiodic systems of surfaces, solid interfaces, clusters, nanostructures, and so forth. It provides large-scale computing for semiconductor devices of nanostructure surface and interface reactions, calculation of transport properties in semi-infinite boundary conditions, and a massively parallel computing using the space partitioning method.
Software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure-energy/ interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction uncertainty measure can also be calculated simultaneously.
An application for the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines lattice constants and atomic coordinates from X-ray and neutron diffraction data on powder samples. It supports Windows and Linux. For Windows version, graphical user interface (GUI) named WinPLOTR can be used.
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.
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.
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.
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.
peps-torch is a python library for calculation of quantum many-body problems on two dimensional lattices. Variational principles calculation is used with an infinite PEPS (iPEPS) as the trial wave function. Therefore, the ground state is obtained in the form of the element tensor of the iPEPS. The energy of the trial state is estimated by the corner transfer matrix method (CTM), and its gradient with respect to the element tensor is computed through automatic differentiation provided by pytorch. Functions/classes for exploiting the system’s symmetry are provided for reducing the computational cost if possible. While general models and lattices are not supported, many examples of stand-alone codes would make it relatively easy for users to write their own codes to suit their needs. pytorch is required.
RSDFT is an ab-initio program with the real-space difference method and a pseudo-potential method. Using density functional theory (DFT), this calculates electronic states in a vast range of physical systems: crystals, interfaces, molecules, etc. RSDFT is suitable for highly parallel computing because it does not need the fast Fourier transformation. By using the K-computer, this program can calculate the electronic states of around 100,000 atoms. The Gordon Bell Prize for Peak-Performance was awarded to RSDFT in 2011.