Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.
An application for data analysis of X-ray absorption fine structure (XAFS). Experimental data of XAFS can be analyzed by various analysis methods. This application supports various analysis functions (high-speed Fourier analysis, fitting in a radial coordinate or k-space, data plotting, etc.) based on IFEFFIT, and includes useful graphical user interface (GUI).
An open-source application for electronic structure calculation based on the diffusion Monte Carlo method. By using output of other packages of first-principles quantum-chemical calculation, this package performs electronic structure calculation with high accuracy. Although its computational cost is high, various physical quantities can be evaluated very accurately. It implements an efficient parallelization algorithm, and supports massively parallel computing.
CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.
An electronic structure calculation program based on the density functional theory and the pseudo potential scheme with a plane wave basis set. This is a powerful tool to predict the physical properties of unknown materials and to simulate experimental results such as STM and EELS. This also enables users to perform long time molecular dynamics simulations and to analyze chemical reaction processes. This program is available on a wide variety of computers from single-core PCs to massive parallel computers like K computer. The whole source code is open to public.
An open-source application for high-accuracy electronic-state calculation based on the variational Monte Carlo method and the diffusion Monte Carlo method. Although its computational cost is high, physical properties of atoms and small molecules in the ground states and excited states are calculated with very high accuracy. Includes an application program that generates input files from output of other packages for quantum chemical calculation, such as GAMESS, Gaussian, etc.
An interface package to use Torch (the open-source numerical library for machine learning) from Python. Users can easily implement deep learning based on neural networks, and can use various state-of-the-art methods. This package supports GPGPU parallel computation, and realises high-speed operation. A front-end interface for C++ is also prepared.
An open-source application for first-principles calculation utilizing pseudo-potentials and atom-localized basis sets. This application is capable of performing electronic structure calculations, structural relaxation, and molecular dynamics in a wide range of systems based on density functional theory. By adopting atom-localized basis sets, it realizes high-speed electronic calculation and linear-scaling in suitable computer systems. It can also perform electronic conductance calculations based on non-equilibrium Green’s function method.
An open source library to calculate free energy in molecular dynamics simulation. It supports several famous molecular dynamics software packages such as Amber and Lammps.
A solver program for two dimensional quantum lattice model based on a projected entangled pair state wavefunction and the corner transfer matrix renormalization group method.
This works on a massively parallel machine because tensor operations are OpenMP/MPI parallelized.