H-wave is a Python package for performing unrestricted Hartree-Fock (UHF) calculations and random phase approximation (RPA) calculations for itinerant electron systems. H-wave supports UHF calculations both in real- and wavenumber-spaces. H-wave supports one-body and two-body interactions in the Wannier90 format as inputs for H-wave, and thus users can solve ab initio effective Hamiltonians derived from Wannier90/RESPACK calculations based on UHF and RPA methods.
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.
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.
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.
Open Chemistry database that has been in operation since 2004 under the National Institutes of Health (NIH) in the United States. It mainly targets data for small molecules, but information on large molecules such as lipids and peptides are also collected. The database can be accessed via web browser or PUG REST API. The data can be also downloaded from an FTP site.
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.
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.