MateriApps Installer

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

A collection of shell scripts for installing open-source applications and tools for computational materials science to macOS, Linux PC, cluster workstations, and major supercomputer systems in Japan. Major applications are preinstalled to the nation-wide joint-use supercomputer system at Institute for Solid State Physics, University of Tokyo by using MateriApps Installer.

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WEST

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

WEST is a package for calculating excited spectrum by using the one-shot GW method. Before calculating the excited spectrum, it is necessary to obtain the ground states from the DFT calculations (LDA/GGA/hybrid functional) by Quantum ESPRESSO. To reduce the numerical cost, WEST uses the algorithm that does not require the unoccupied bands. It is also possible to include the spin-orbit couplings and to perform the large-scale calculations at supercomputers. Installation and formats of input files are basically the same as those of Quantum ESPRESSO.

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MateriApps LIVE!

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

Debian Live Linux System that contains OS, editors, materials science application software, visualization tools, etc. An environment needed to perform materials science simulations is provided as a one package. By booting up on VirtualBox virtual machine, one can start simulations, such as the first-principles calculation, molecular dynamics, quantum chemical calculation, lattice model calculation, etc, immediately.

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Yambo

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

Code for performing many-body calculations based on the GW method, BSE method, etc. starting from Kohn-Sham wave functions obtained using density functional theory. The code relies on wave function output from either abinit or Quantum Espresso. A python interface, Yambo-py, is also under development.

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exciting

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

An open-source application for first-principles calculation based on all-electron calculations. In addition to ground-state energy and forces on atoms obtained by density functional theory, it focuses on investigation of excited state properties using time-dependent density functional theory as well as many-body perturbation theory. It is parallelized using MPI and is also optimized for multithreaded math libraries such as BLAS and LAPACK.

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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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RESPACK

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

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.

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PySCF

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

Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform written in Python. Users can perform mean-field and post-mean-field methods with standard Gaussian basis functions. This package also provides several interfaces to other software such as BLOCK and Libxc.

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CP2K

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

An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.

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Questaal

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

An application for first-principles calculation based on the all-electron method. This application implements not only normal electronic state calculation (band calculation) but also a quasi-particle GW method for self-consistent (or one-shot) calculation of excitation spectrum and quasi-particle band. Combining with dynamical mean-field theory, self-consistent calculation including many-body effect can also be performed.

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