ATAT

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

A set of tools for alloy theory analysis in combination with first-principles calculation packages. Free energy and thermodynamic phase diagrams of alloy systems are calculated by combining the cluster expansion method with Monte Carlo simulations. Interfaces with major first-principles code including Quantum Espresso, VASP, and ABINIT are provided.

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SpM

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆

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.

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LAMMPS

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

A general-purpose open-source application for classical molecular dynamics simulation, distributed under the GPL license. This package can perform molecular dynamics calculation of various systems such as soft matters, solids, and mesoscopic systems. It can be used as a simulator of classical dynamics of realistic atoms as well as general model particles. It supports parallel computing through spatial divisions. Its codes are designed so that their modification and extension are easy.

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cuscalapack

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

GPU library for pdgemm and pzgemm, which are functions of matrix-matrix operations in ScaLAPACK.

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Pomerol

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆

Pomerol is an app for calculation one- and two-body Green’s function at finite temperatures for the Hubbard-type model based on the full exact diagonalization. Pomerol is written in C++ and supports the hybrid parallelization (MPI+openMP).

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Demeter

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

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).

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Maxent

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Tool for performing analytical continuation for many-body Green’s functions by using the maximum entropy method. From the data of the Green functions on the imaginary axis, users can obtain the values of the Green’s functions on the real axis. This tool supports the several different Green’s functions (Bozonic, Fermionic, anomalous, etc.).

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Qbox

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application for first-principles molecular dynamics based on a pseudopotential method using plane bases. This application can perform electronic-state calculation and molecular dynamics employing the Car-Parrinello method. It implements MPI parallelization, which enables us to perform efficient parallel computing in various environments including large-scale parallel computers. The program is written in C++, and is distributed in source form under the GPL license.

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QUANTUM ESPRESSO

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.

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Cirq

  • Level of openness 3 ★★★
  • Document quality 3 ★★★

A Python framework for easy creation, manipulation and optimization of quantum algorithms for NISQ (Noisy Intermediate Scale Quantum Computer). A simulator for the quantum processor in the Xmon architecture provided by Google has also been supported.

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