170 citations · 1.3k across the 54 of their papers we have counts for
7 papers · 1 filter
Facilitating {\it ab initio} configurational sampling of multicomponent solids using an on-lattice neural network model and active learning
Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi +3
We propose a scheme for {\it ab initio} configurational sampling in multicomponent crystalline solids using Behler-Parinello type neural network potentials (NNPs) in an unconventio…
DSQSS: Discrete Space Quantum Systems Solver
Yuichi Motoyama, Kazuyoshi Yoshimi, Akiko Masaki-Kato +2
The Discrete Space Quantum Systems Solver (DSQSS) is a program package for solving quantum many-body problems defined on lattices. The DSQSS is based on the quantum Monte Carlo met…
Transport properties of organic Dirac electron system α-(BEDT-TSeF)I
Daigo Ohki, Kazuyoshi Yoshimi, Akito Kobayashi
Motivated by the insulating behavior of -(BEDT-TSeF)I at low temperatures ('s), we first performed first-principles calculations based on the crystal structural data…
DCore: Integrated DMFT software for correlated electrons
Hiroshi Shinaoka, Junya Otsuki, Mitsuaki Kawamura +2
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DM…
Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of -[Pd(dmit)]
Takahiro Misawa, Kazuyoshi Yoshimi, Takao Tsumuraya
We systematically derive low-energy effective Hamiltonians for molecular solids -[Pd(dmit)] ( represents a cation) using ab initio density functional th…
RESPACK: An ab initio tool for derivation of effective low-energy model of material
Kazuma Nakamura, Yoshihide Yoshimoto, Yusuke Nomura +6
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response f…
K -- Open-source library for the shifted Krylov subspace method of the form
Takeo Hoshi, Mitsuaki Kawamura, Kazuyoshi Yoshimi +6
We develop K, an open-source linear algebra library for the shifted Krylov subspace methods. The methods solve a set of shifted linear equations $(z_k I-H)x^{(k)}=b\, (k=0,1,2,.…