List of PASUMS software packages

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)

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/

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

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.
   Official URL: https://github.com/issp-center-dev/dsqss
   Activity report：DSQSS – A PIMC-based quantum lattice model solver

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.

   Official URL: https://github.com/issp-center-dev/HPhi/releases

   Activity report: Development of open-source software HΦ

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

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