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 home page of the software.

  •  Solver for Quantum lattice models
    •  – 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
    • abICSSoftware framework for performing configurational sampling in disordered systems
    • OpenMX – First-principles software based on the pseudo-atomic localized basis functions
    • RESPACKFirst-principles calculation software for evaluating the interaction parameters of materials
  • Mathmatical Libraries
    •  – 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

List of selected proposals

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

    Proposer:Minoru Otani (AIST CD-FMat)

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

    Proposer:Takeo Hoshi (Tottori University)

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, implemented MPI parallel function for the acquisition function calculation part, and implementation of multi-purpose function function.
    Official URL: https://www.pasums.issp.u-tokyo.ac.jp/physbo

  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

  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/

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 (RIKEN)
    Contents: Integration of DSQSS/DLA, DSQSS/PMWA, creation of simplified execution and standard mode, and enhancement of various manuals.
FY2017
  1. Advancement of first-principles program based on dynamical mean-field theory for correlated elec- trons

    Proposer:Hiroshi Shinaoka (Saitama Univiersity)
    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 development method, and enhancement of various manuals.
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