List of PASUMS software packages

The following software has been developed and supported by PASUMS so far. Click on the software name to go to the webpage of the software.

  •  Solver for Quantum lattice models
    • HΦ – An exact diagonalization package for a wide range of quantum lattice models
    • mVMC – A low-energy solver for a wide ranger of quantum lattice models by using variational Monte Carlo method
    • DSQSS – An application program for solving quantum many-body problems in a discrete set (typically a lattice)
    • DCore – A tool for performing quantum many-body simulations based on dynamical mean-field theory
    • TeNeS – A solver program for two-dimensional quantum lattice model based on a projected entangled pair state wavefunction and the corner transfer matrix renormalization group method.
  • Software related to first-principles calculations
    • abICS – Software framework for performing configurational sampling in disordered systems
    • OpenMX – First-principles software based on the pseudo-atomic localized basis functions
    • RESPACK – First-principles calculation software for evaluating the interaction parameters of materials
    • ESM-RISM – Software that describes the electronic states of electrodes and reactive species by density functional theory and analyzes the distribution of electrolyte by classical solution theory (using Quantum ESPRESSO).
  • Mathmatical Libraries
    • Kω – Library for large-scale parallel computing of the shifted Krylov subspace method
  • Analysis Tools
    • PHYSBO – O(N) Bayesian Optimization library
    • 2DMAT – Framework for applying a search algorithm to a direct problem solver to find the optimal solution
  • Others
    • MateriApps Installer – A collection of shell scripts to assist in the installation of computational material science applications for various computing environments.

List of selected proposals

FY2021
  1. Improvement of Quantum ESPRESSO implementing the ESM RISM method

    Proposer：Minoru Otani (AIST CD-FMat)
    Official URL: https://www2.ccs.tsukuba.ac.jp/public/otani/programs.html
    Contents: Implementing a proper mapping between the DFT cell and the RISM cell, and improving the manual
    Activity report：Improvement of Quantum ESPRESSO implementing the ESM-RISM method

  2. Unified platform of experiment-data analysis for 2D material structure

    Proposer： Takeo Hoshi (Tottori University)
    Contents: Implementing a new algorithm, the population annealing Monte Carlo method, and new wrappers for experimental solvers, SXRD and LEED, and improving the manuals.
    Official URL：https://www.pasums.issp.u-tokyo.ac.jp/2dmat/
    Activity report：Unified platform of experiment-data analysis for 2D material structure

FY2020
  1. Bayesian optimization library COMBO

    Proposer： Ryo Tamura (NIMS WPI-MANA)
    Contents: Development of PHYSBO as a derivative of COMBO for condensed matter science. Writing a manual, implementing MPI parallel function for the acquisition function calculation part, and implementing of multi-purpose function.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/physbo
    Activity report：PHYSBO – optimization tools for PHYSics based on Bayesian Optimization–
    Paper:Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi, Kei Terayama, Tsuyoshi Ueno, Koji Tsuda, “Bayesian optimization package: PHYSBO”, Computer Physics Communications 278, 108405 (2022).

  2. MateriApps Installer – Installation Tool for Open-source Software

    Proposer： Synge Todo (University of Tokyo)
    Contents: Writing manuals, unification of installation script specifications, and updating of installation scripts.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/mainstaller
    Activity report：Development of MateriApps Installer
    Paper: Yuichi Motoyama, Kazuyoshi Yoshimi, Takeo Kato, Synge Todo, “MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations”, SoftwareX, Volume 20, December 2022, 101210.

  3. Advancement of the experimental data analysis for 2D material structure

    Proposer： Takeo Hoshi (Tottori University)
    Contents: Design and creation of a framework for data analysis, maintenance of existing algorithms, implementation of new algorithms (replica exchange Monte Carlo and Bayesian optimization methods), and writing manuals.
    Official URL：https://www.pasums.issp.u-tokyo.ac.jp/2dmat/
    Activity report：Advancement of the experimental data analysis for 2D material structure
    Paper 1: Yuichi Motoyama, Kazuyoshi Yoshimi, Harumichi Iwamoto, Hayato Ichinose, Takeo Hoshi, “Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures”, Computer Physics Communications, 280, 108465/1-11 (2022).
    Paper 2: Takashi Hanada, Yuichi Motoyama, Kazuyoshi Yoshimi, Takeo Hoshi, “sim-trhepd-rheed — Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)”, Computer Physics Communications 277, 108371 (2022).

FY2019
  1. Coupling of extended ensemble sampling and first-principles solvers

    Proposer： Shusuke Kasamatsu (Yamagata University)
    Contents: Added OpenMX and QuantumEspresso to the ab initio solver. Also created a new interface for easy execution. New manual and website.
    Official URL: https://github.com/issp-center-dev/abICS
    Activity report：Development of ab-initio configuration sampling toolkit (abICS) for combining first-principles calculations with extended ensemble methods

  2. Tensor Network Solver for Quantum Lattice Problems

    Proposer： Naoki Kawashima (ISSP, University of Tokyo)
    Contents: Newly created simple (mode where lattices and models are defined), standard (mode where you can define your own lattices and models), and expert (mode that accepts general interactions) interfaces. New manual and website.
    Official URL: https://github.com/issp-center-dev/TeNeS
    Activity report：Development of Open-Source Parallelized Tensor Network Softwares: mptensor and TeNeS
    Paper: Yuichi Motoyama, Tsuyoshi Okubo, Kazuyoshi Yoshimi, Satoshi Morita, Takeo Kato, Naoki Kawashima, “TeNeS: Tensor Network Solver for Quantum Lattice Systems”, Computer Physics Communications 279, 108437 (2022).

FY2018
  1. Development of first-principles electronic-structure calculation software by combining effective-model derivation code (RESPACK) and model-analysis codes (HΦ/mVMC)

    Proposer： Kazuma Nakamura (Kyushu Institute of Technology)
    Contents: Interface and manual maintenance for creating input files for HΦ/mVMC from RESPACK output files.
    Official URL:
    – RESPACK：https://sites.google.com/view/kazuma7k6r
    – HΦ：https://github.com/issp-center-dev/HPhi/releases
    – mVMC：https://github.com/issp-center-dev/mVMC/releases
    Activity report：Development of first principles electronic-structure calculation software by combining effective-model derivation code RESPACK and model-analysis codes HΦ and mVMC
    Paper: Kazuma Nakamura, Yoshihide Yoshimoto, Yusuke Nomura, Terumasa Tadano, Mitsuaki Kawamura, Taichi Kosugi, Kazuyoshi Yoshimi, Takahiro Misawa, Yuichi Motoyama,”RESPACK: An ab initio tool for derivation of effective low-energy model of material”, Computer Physics Communications 261, 107781 (2021).

  2. Development of a quantum Monte Carlo Solver -DSQSS- implementing nontrivial parallelization
    Proposer： Akiko Masaki-Kato (RIKEN)
    Contents: Integration of DSQSS/DLA and DSQSS/PMWA, creation of simplified execution and standard mode, and enhancement of various manuals.
    Official URL: https://github.com/issp-center-dev/dsqss
    Activity report： DSQSS – A PIMC-based quantum lattice model solver
    Paper: Yuichi Motoyama, Kazuyoshi Yoshimi, Akiko Masaki-Kato, Takeo Kato, Naoki Kawashima, “DSQSS: Discrete Space Quantum Systems Solver”, Computer Physics Communications, 264 107944 (2021).

FY2017
  1. Advancement of first-principles program based on dynamical mean-field theory for correlated electrons

    Proposer： Hiroshi Shinaoka (Saitama University)
    Contents： New interface to connect dynamic mean field solvers.
    Official URL：https://github.com/issp-center-dev/DCore/releases
    Activity report：Development of an integrated dynamical mean-field theory package for correlated electrons
    Paper: Hiroshi Shinaoka, Junya Otsuki, Mitsuaki Kawamura, Nayuta Takemori, Kazuyoshi Yoshimi, “DCore: Integrated DMFT software for correlated electrons”, SciPost Phys. 10, 117 (2021).

  2. Development of quantum lattice model simulator for integrating theoretical, experimental and data science approaches

    Proposer： Youhei Yamaji (University of Tokyo)
    Contents: Implementation of the real-time evolutional method, and enhancement of various manuals.
    Official URL: https://github.com/issp-center-dev/HPhi/releases
    Activity report: Development of open-source software HΦ

FY2016
  1. Novel numerical solvers for large-scale material computations with shifted Krylov-subspace theory

    Proposer： Takeo Hoshi (Tottori University)
    Contents: Development of a solver library based on the Shifted-Krylov subspace method, and implementation of the optical conductivity function in HΦ.
    Official URL:https://github.com/issp-center-dev/Komega/releases
    Activity report：Development of numerical library Kω ver.1 and quantum lattice solver HΦ ver.2
    Paper: Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi, Yuichi Motoyama, Takahiro Misawa, Youhei Yamaji, Synge Todo, Naoki Kawashima, Tomohiro Sogabe, “Kω– Open-source library for the shifted Krylov subspace method”, Computer Physics Communications 258, 107536 (2021).

  2. Development of open-source software for many-variable variational Monte Carlo method

    Proposer： Takahiro Misawa (ISSP, University of Tokyo)
    Contents: Brush-up for software release (interface maintenance, function addition, documentation maintenance, etc.).
    Official URL: https://github.com/issp-center-dev/mVMC/releases
    Activity report：Development of open-source software for Many-variable variational Monte Carlo (mVMC) method
    Paper: Takahiro Misawa, Satoshi Morita, Kazuyoshi Yoshimi, Mitsuaki Kawamura, Yuichi Motoyama, Kota Ido, Takahiro Ohgoe, Masatoshi Imada, Takeo Kato, “mVMC – Open-source software for many-variable variational Monte Carlo method”, Computer Physics Communications 236,447-462 (2019).

FY2015
  1. Enhancement of the first-principles electronic structure calculation software OpenMX

    Proposer： Taisuke Ozaki (ISSP, University of Tokyo)
    Contents: New implementation of eigen channel analysis function and real space current analysis function.
    Official URL：http://www.openmx-square.org/
    Activity report：Project for advancement of software usability in materials science

  2. Development and release of a highly parallel general-purpose quantum lattice model solver package

    Proposer： Youhei Yamaji (University of Tokyo)
    Contents: Brush-up for software release (interface maintenance, function addition, documentation maintenance, etc.), hybrid parallel support.
    Official URL：https://github.com/issp-center-dev/HPhi/releases
    Activity report：Project for advancement of software usability in materials science
    Paper: Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takahiro Misawa, Youhei Yamaji, Synge Todo, Naoki Kawashima, “Quantum lattice solver HΦ”, Computational Physics Communications, 217, 180-192 (2017).