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.
Payware for the ab-initio quantum chemical calculation. This application preforms high-speed electronic structure calculation by introducing the RI approximation, and evaluates not only ground states but also excited states by various methods such as full RPA, TDDFT, CIS(D), CC2, ADC(2). It can also be used for evaluation of spectra data of infrared(IR), visible(Vis)/ultraviolet(UV), Raman, and circular dichroism spectroscopy.
Open source software for constructing the Allegro potential model based on E(3)-equivariant graph neural networks and using the potential model for molecular dynamics simulations. The code depends on NequIP and can be run in a similar manner. Allegro scales better than NequIP since it doesn’t rely on message passing and the architecture is strictly local with respect to atom-wise environments.
An application for first-principles calculation based on the all-electron method with localized bases. Compared with the standard all-electron method (the full-potential LAPW method), this application uses a less number of bases keeping accuracy of calculation, and realize high-speed electronic state calculation by the density functional method. This application also supports calculation for disordered structures by coherent potential approximation (CPA), relativistic effect, and the LSDA+U method.
A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.
STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.
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.
An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.
Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.
A group of applications that perform molecular dynamics, hybrid quantum/classical mechanical simulation, search of chemical reaction path by the nudged elastic band method, and potential parameter fitting. The molecular dynamics code includes interatomic potentials for several metals and semiconductors, and is capable of parallel computation based of spatial decomposition.