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.
A sparse-modeling tool for computing the spectral function from the imaginary-time Green function. It removes statistical errors in quantum Monte Carlo data, and performs a stable analytical continuation. The obtained spectral function fulfills the non-negativity and the sum rule. The computation is fast and free from tuning parameters.
Open source library to record execution and communication time during specified regions in user’s program. C/C++ and Fortran API are provided. This can profile MPI & OpenMP hybrid parallel programs as well as serial ones.
Automatic generation tool for codes of tensor contraction. This tool can automatically generate codes of an optimal computing sequence for construction of a single tensor from a tensor network composed of tensors. Netcon algorithm proposed by Pfeifer et al. is used, and it is possible to search optimal solution quickly. Generated codes are available in Numpy and mptensor in Python.
LIQ𝑈𝑖⏐〉is a software design architecture for quantum computing. It includes a programming language designed for quantum algorithms. By using LIQ𝑈𝑖⏐〉, users can design quantum circuits and perform simulations such as quantum teleportation and quantum chemistry.
A python package for the tight-binding method. PythTB supports tight-binding calculations of electronic structures and Berry phase in various kinds of systems. Users can use ab initio parameters obtained by Wannier90.
A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. Binaries for Linux and Mac OS X, as well as source code is provided under the GPL. The code is written in fortran90, and can handle charge density data in VASP CHGCAR and Gaussian Cube formats.
An open-source application for the first-principles calculation by the all-electron calculation method based on plane wave bases. This application can perform electronic state calculation by the density functional theory (DFT). This appication also supports the LDA+U method, treatment of spin-orbit interaction and noncolinear magnetism, the GW approtimation, and downfolding by the constraint RPA method.
A program package for physical properties related to magnetism. This application can evaluate various physical quantities of magnetics such as crystal fields, magnetic structures, thermodynamic quantities (magnetization, specific heat, etc.), and magnetic excitation. This package can also perform fitting analysis of neutron diffraction experiments and resonant X-ray diffraction experiments, and is helpful to experimentalists.
Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.