An application for X-ray spectroscopy analysis based on atomic multiple-state calculation. This application performs multiplet calculation for transition-metal and rare-earth elements by taking into account effect of crystal fields and charge transfer, and can determine physical parameters by comparison between theory and experimental data via fitting. It implements useful graphical user interface(GUI), realizing intuitive operation.
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 solver for the impurity problem based on the continuous-time quantum Monte Carlo method. Imaginary-time Green’s functions of the impurity Anderson model and the effective impurity model in the dynamical mean-field approximation can be calculated with high speed by using an efficient Monte Carlo algorithm. The main programs are written by C++, and can be called from Python scripts.
Ab initio quantum Monte Carlo solver for both molecular and bulk electronic systems. By using the geminal/Pfaffian wavefunction with the Jastrow correlator as the trial wavefunction, users can perform highly accurate variational calculations, structural optimizations and ab initio molecular dynamics for both classical and quantum nuclei.
An open-source application for quantum chemical calculation based on the density-matrix renormalization group (DMRG). For systems with a number of atomic orbitals, low-lying energy eigenvalues can be calculated in high accuracy of order of 1kcal/mol. This application is suitable especially to calculation of multi-orbital systems with one-dimensional topology such as chain-like or circular-like configuration of orbits.
A unified wrapper library for sequential and parallel versions of eigenvalue solvers. Sequential versions of dense-matrix diagonalization (LAPACK), parallel versions of dense-matrix diagonalization (EigenExa, ELPA, ScaLAPACK, etc.), and sequential/parallel versions of sparse-matrix diagonalization (SLEPc, Trilinos/Anasazi, etc.) can be installed quickly, and can be called from user’s program easily. Physical quantities written by eigenvalues or eigenvectors can also be evaluated by both sequential and parallel computation.
Library for calculating Pfaffian (square root of determinant), which is defined for skew-symmetric matrices. Algorithms are implemented in several languages (Fortran, Python, Matlab, Mathematica) and users can choose favorite one. Interfaces for C are also provided.
A library collection for numerical calculation of interacting quantum systems. Modern programming techniques are used in this library to implement common tasks for solving quantum impurity problems in dynamic mean-field theory in a simple and efficient way. It is written in C++ and Python, and includes tutorials using Jupyter Notebook.
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, and organic compounds. It supports OpenMP / MPI parallelization.
DiracQ is a Mathematica nodebook for calculating commutation relations, which frequently appear in the quantum mechanics. DiracQ can treat canonical operators (canonical momentum and canonical position operators), Fermion operators, and Boson operators.