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
    • H-wave – A low-energy solver for a wide range of quantum lattice models by using mean field and random phase approximation method
    • HΦ – An exact diagonalization package for a wide range of quantum lattice models
    • mVMC – A low-energy solver for a wide range 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
      • Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi, Tatsumi Aoyama, “Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)”, arXiv:2309.04769.
    • 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
  • Others
    • MateriApps Installer – A collection of shell scripts to assist in the installation of computational material science applications for various computing environments.
      • 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. 
    • HTP-tools – A collection of tools for comprehensive calculations on ISSP supercomputer systems and for generating input files for first-principles calculation software.

List of selected proposals

FY2025
  1. Bayesian optimization library PHYSBO

    Proposer: Ryo Tamura (National Institute for Materials Science)

  2. Enhancement of ab initio Quantum Monte Carlo Package

    Proposer: Kousuke Nakano (National Institute for Materials Science)

FY2024
  1. Generalization of data-analysis framework for advanced measurements

    Proposer: Takeo Hoshi (National Institute for Fusion Science)

  2. Adding dynamical susceptibility calculation to dynamical mean-field software DCore

    Proposer: Junya Otsuki (Okayama University)

FY2023
  1. Finite temperature support in tensor network solver TeNeS for quantum lattice models

    Proposer: Tsuyoshi Okubo (University of Tokyo)
    Contents: Implementation of finite-temperature calculation and real-time evolution for quantum lattice model solver TeNeS. Preparation of manuals.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/tenes
    Activity report: Implementation of Finite-Temperature Calculation in TeNeS

  2. Development of a tool to create a database of first-principles calculations using high-throughput calculations

    Proposer: Kazuyoshi Yoshimi (ISSP, University of Tokyo)
    Contents: Development of tools for comprehensive calculations on ISSP supercomputer systems and for generation of input files for first-principles calculation software such as Quantum ESPRESSO, VASP, OpenMX, and AkaiKKR. Preparation of manuals.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/htp-tools
    Activity report: Development of a tool to create a database of first-principles calculations using high-throughput calculations

FY2022
  1. Coupling of extended ensemble sampling and first-principles solvers

    Proposer: Shusuke Kasamatsu (Yamagata University)
    Contents: Implementing a neural-network based sampling, the population annealing Monte Carlo method, and the grand canonical sampling. Improving the manuals.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/abics/
    Activity report：Acceleration of first-principles statistical thermodynamics framework abICS using an on-lattice neural network model and active learning

  2. Advancement of effective model solvers toward high-throughput calculations — Wavenumber based mean-field approximation and random phase approximation

    Proposer: Akito Kobayashi (Nagoya University)
    Contents: Design and implementation of effective model solvers using the unrestricted Hartree-Fock approximaiton in wave-number space and the random phase approximation. Preparation of manuals.
    Official URL：https://www.pasums.issp.u-tokyo.ac.jp/h-wave/
    Activity report：H-wave: A quantum lattice solver using Wavenumber-Space Mean Field Approximation and Random Phase Approximation

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

    Proposer：Minoru Otani (AIST CD-FMat)
    Contents: Implementing a proper mapping between the DFT cell and the RISM cell, and improving the manual
    Official URL: https://www2.ccs.tsukuba.ac.jp/public/otani/programs.html
    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–

  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 

  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  
    Related Paper: 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 

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 

  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 
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 

  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 

  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 

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