170 citations · 1.3k across the 54 of their papers we have counts for
55 papers
Revisiting spin Hamiltonian parameters in a Kitaev material via Bayesian optimization of magnetization curves
Takahiro Misawa, Ryo Tamura, Kazuyoshi Yoshimi +1
Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from c…
Update of PHYSBO: Improving Usability and Portability of Bayesian Optimization for Physics and Materials Research
Yuichi Motoyama, Kazuyoshi Yoshimi, Tatsumi Aoyama +3
Bayesian optimization (BO) is widely used to accelerate physics and materials research, where objective function evaluations are computationally or experimentally expensive. While…
Semi-automated estimation of hydrogenic initial states for localized Wannier functions
Tatsuki Oikawa, Kota Ido, Takahiro Misawa +2
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy ef…
Project For Advancement of Software Usability in Materials Science
Kazuyoshi Yoshimi, Yuichi Motoyama, Tatsumi Aoyama +2
The Institute for Solid State Physics (ISSP) at The University of Tokyo has been carrying out a software development project named ``the Project for Advancement of Software Usabili…
Exploring utilization of generative AI for research and education in data-driven materials science
Takahiro Misawa, Ai Koizumi, Ryo Tamura +1
Generative AI has recently had a profound impact on various fields, including daily life, research, and education. To explore its efficient utilization in data-driven materials sci…
TeNeS-v2: Enhancement for Real-Time and Finite Temperature Simulations of Quantum Many-Body Systems
Yuichi Motoyama, Tsuyoshi Okubo, Kazuyoshi Yoshimi +4
Quantum many-body systems are challenging targets for computational physics due to their large degrees of freedom. The tensor networks, particularly Tensor Product States (TPS) and…
Robust analytic continuation using sparse modeling approach imposed by semi-positive definiteness for multi-orbital systems
Yuichi Motoyama, Hiroshi Shinaoka, Junya Otsuki +1
Analytic continuation (AC) from imaginary-time Green's function to spectral function is essential in the numerical analysis of dynamical properties in quantum many-body systems. Ho…
Compensated Ferrimagnets with Colossal Spin Splitting in Organic Compounds
Taiki Kawamura, Kazuyoshi Yoshimi, Kenichiro Hashimoto +2
The study of the magnetic order has recently been invigorated by the discovery of exotic collinear antiferromagnets with time-reversal symmetry breaking. Examples include altermagn…
Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi +1
Simulation of the intermediate levels of disorder found in multi-component multi-sublattice systems in various functional materials is a challenging issue, even for state-of-the-ar…
Helical magnetic state in the vicinity of the pressure-induced superconducting phase in MnP
S. E. Dissanayake, M. Matsuda, K. Yoshimi +10
MnP is a metal that shows successive magnetic transitions from paramagnetic to ferromagnetic and helical magnetic phases at ambient pressure with decreasing temperature. With appli…
H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation
Tatsumi Aoyama, Kazuyoshi Yoshimi, Kota Ido +5
H-wave is an open-source software package for performing the Hartree--Fock approximation (HFA) and random phase approximation (RPA) for a wide range of Hamiltonians of interacting…
Update of : Newly added functions and methods in versions 2 and 3
Kota Ido, Mitsuaki Kawamura, Yuichi Motoyama +5
[-] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we…
Fermi surface reconstruction due to the orthorhombic distortion in Dirac semimetal YbMnSb
Dilip Bhoi, Feng Ye, Hanming Ma +8
Dirac semi-metal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magneti…
Interface tool from Wannier90 to RESPACK: wan2respack
Kensuke Kurita, Takahiro Misawa, Kazuyoshi Yoshimi +2
We develop the interface tool , which connects (software that derives the low-energy effective Hamiltonians of solids) with …
Comprehensive investigation of the phase diagram of quasi-one-dimensional molecular solids
Kazuyoshi Yoshimi, Takahiro Misawa, Takao Tsumuraya +1
An investigation of the family of molecular compounds TM is conducted, where TM is either TMTSF or TMTTF and takes centrosymmetric monovalent anions. By de…
Gap opening mechanism for correlated Dirac electrons in organic compounds -(BEDT-TTF)I and -(BEDT-TSeF)I
Daigo Ohki, Kazuyoshi Yoshimi, Akito Kobayashi +1
To determine how electron correlations open a gap in two-dimensional massless Dirac electrons in the organic compounds -(BEDT-TTF)I [-(ET)I] and -(BEDT-TSe…
sparse-ir: optimal compression and sparse sampling of many-body propagators
Markus Wallerberger, Samuel Badr, Shintaro Hoshino +13
We introduce sparse-ir, a collection of libraries to efficiently handle imaginary-time propagators, a central object in finite-temperature quantum many-body calculations. We levera…
MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
Yuichi Motoyama, Kazuyoshi Yoshimi, Takeo Kato +1
In our current era, numerical simulations have become indispensable theoretical and experimental tools for use in daily research activities, particularly in the materials science f…
Data-analysis software framework 2DMAT and its application to experimental measurements for two-dimensional material structures
Yuichi Motoyama, Kazuyoshi Yoshimi, Izumi Mochizuki +3
An open-source data-analysis framework 2DMAT has been developed for experimental measurements of two-dimensional material structures. 2DMAT offers five analysis methods: (i) Nelder…
Unconventional dual 1D-2D quantum spin liquid revealed by studies on organic solids family
Kota Ido, Kazuyoshi Yoshimi, Takahiro Misawa +1
Organic solids host various electronic phases. Especially, a milestone compound of organic solid, -[Pd(dmit)] with =EtMeSb shows quantum spin-liquid (QSL) pro…
TeNeS: Tensor Network Solver for Quantum Lattice Systems
Yuichi Motoyama, Tsuyoshi Okubo, Kazuyoshi Yoshimi +3
TeNeS (Tensor Network Solver) is a free/libre open-source software program package for calculating two-dimensional many-body quantum states based on the tensor network method and t…
sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)
Takashi Hanada, Yuichi Motoyama, Kazuyoshi Yoshimi +1
The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffrac…
Bayesian optimization package: PHYSBO
Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi +3
PHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application…
Interaction-induced quantum spin Hall insulator in the organic Dirac electron system -(BEDT-TSeF)I
Daigo Ohki, Kazuyoshi Yoshimi, Akito Kobayashi
Focusing on the recently-discovered candidate topological insulator -(BEDT-TSeF)I -- having two-dimensional charge-neutral Dirac cones in a low symmetry lattice -- we co…