An open-source application for simulation of one-dimensional interacting electron models based on a tensor product wavefunction method. This application supports not only electronic models but also spin and bosonic models, and can evaluate various physical quantities for ground states and low-lying excited states. This application also supports time evolution, and can treat models with long-range interactions.
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 by pattern fitting based on the maximum entropy method (MEM). It can also analyze materials with random atomic configuration effectively. It supports Windows and Mac OS, and is still being developed actively.
An application for the single-crystal analysis and the Rietveld analysis used in X-ray and neutron diffraction experiments. This application determines crystal structure models of materials from X-ray and neutron diffraction data on single-crystal and powder samples. It has been developed based on Python. Graphical user interface (GUI) can be used.
QMAS is an ab-initio electronic-structure computational code package based on the projector augmented-wave (PAW) with a plane wave basis set. It computes electronic states and various physical properties efficiently with high precision for a wide range of physical systems. It provides geometry optimization, electronic states in a static magnetic field, permittivity distribution at the atomic-scale, energy and stress distribution, positron annihilation parameters, and so forth.
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.
This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.
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.
This is a structure analysis program for solutes and solvents, based on the statistical mechanics theory of liquids. The program determines the solvent density distribution surrounding the solute, and calculates various physical values such as the solvation free energy, compressibility, and partial molar volume. The program implements a parallelized fast Fourier transform routine for large-scale parallel computing, and can analyze molecular functions such as the ligand binding affinity of proteins, that would be difficult using other methods.
DDMRG (DynamicalDMRG) is a program for analyzing the dynamical properties of one-dimensional electron systems by using the density matrix renormalization group method. It simulates excited or photo-induced quantum phenomena in Mott insulators, spin-Peierls materials, organic materials, etc. Parallel computational procedures for linear and non-linear responses in low dimensional electron systems and analyzing routines for relaxation processes of excited states induced by photo-irradiation are available.
QDS (Quantum Dynamics Simulator) is a program for computing magnetization curves and spectra of electron-spin resonance (ESR) in molecular magnets. Input data of this program can be magnetic interactions, the shape of a molecule, etc. Calculation is carried out with the combination of exact diagonalization, the quantum master equation, and the Kubo formula. It can be chosen whether the dissipation exists or not in the calculations of dynamical magnetization curves.