An application for electronic structure calculations and molecular dynamics simulations based on tight-binding approximation. By the Krylov subspace method, this application performs order-N electronic state calculation for large physical systems including a large number of atoms. It also supports massively-parallel computation using MPI/openMP hybrid parallelism, and has demonstrated calculation of 10^7-atom simulation on the K Computer.
An open-source program package for numerical diagonalization of quantum spin systems. The FORTRAN source programs are relatively simple and highly readable, and it can be applied to various quantum spin systems by modifying the main routine. Both the Lanczos and the inverse iteration methods are implemented for calculation of eigenvalues and eigenvectors, as well as correlation functions. Can be also used for diagonalization problems of general sparse matrices.
An open-source application for all-electron first-principles calculation based on augmented plane-wave basis. It performs electronic-state calculation such as band calculation of solids and structure optimization. The all-electron method, which treats core electrons explicitly, improves accuracy compared with pseudo-potential methods. This package can also treat strong electronic correlations by combining electronic-state calculation with the dynamical mean-field approximation.
BEEMs is a Bayesian optimization tool of Effective Models (BEEMs). In BEEMs, the quantum lattice model solver HΦ is used as a forward problem solver to compute the magnetisation curve based on the given Hamiltonian. The deviation between the obtained magnetisation curve and the target magnetisation curve is used as a cost function, and the Bayesian optimization library PHYSBO is used to propose the next candidate point of the Hamiltonian for searching the minimum cost function
An application for molecular modeling and visualization. This application can be used in cooperation with other applications such as TINKER, MSMS, Firefly, GAMESS, MOPAC, and Gaussian. In particular, this application is essential to visualization of the FMO calculation in GAMESS. It also supports graphical user interface for input-file preparation, dynamic image presentation of normal-mode vibration, and visualization of energies and structures near transition states.
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.
An application for atomic multiplet calculation used in X-ray spectroscopies. This application consists of several calculation modules and graphical user interface, and can perform multiplet calculation of atoms. It can take into account effect of crystal fields and charge transfer, both of which are important in transition-metal compounds, and can provide useful information to interpret experimental results obtained in various inner-shell electron X-ray spectroscopies.
An interface tool for combining first-principles calculation based on density functional theory (DFT) and TRIQS, the application for dynamical mean-field theory (DMFT). By combining Wien2k and TRIQS, self-consistent DFT+DMFT calculation can be realized by this tool. One-shot DFT+DMFT calculation using band structures obtained by other first-principles applications is also possible.
An open-source application for first-principles calculation utilizing pseudo-potentials and plane-wave basis sets. This application is capable of performing electronic structure calculations of a wide range of physical systems such as crystals and surfaces/interfaces. It supports structure relaxation, phonon-dispersion calculation, and molecular dynamics simulation, and can deal with systems with the spin-orbit interaction.
Parallel C++ Library for tensor network methods. This library provides common operations, including tensor contraction and singular value decomposition and supports a similar interface as Numpy and Scipy in Python.