295 citations · 437 across the 15 of their papers we have counts for
15 papers
Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
Shibghatullah Muhammady, Jun Haruyama, Shusuke Kasamatsu +1
Despite the wide use of first-principles calculations to elucidate catalytic reaction mechanisms, the reliability of the theory remains unknown for reactions that initiate with O$_…
X-ray free-electron laser observation of giant and anisotropic magnetostriction in -O at 110 Tesla
Akihiko Ikeda, Yuya Kubota, Yuto Ishii +18
In strong magnetic fields beyond 100 T, the significant Zeeman energy competes with the lattice interactions, where a considerable magnetostriction is expected. However, the micros…
Comparison of intermediate-range order in GeO glass: molecular dynamics using machine-learning interatomic potential vs.\ reverse Monte Carlo fitting to experimental data
Kenta Matsutani, Shusuke Kasamatsu, Takeshi Usuki
The short and intermediate-range order in GeO glass are investigated by molecular dynamics using machine-learning interatomic potential trained on ab initio calculation data an…
Structural Analysis of Amorphous GeO under High Pressure Using Reverse Monte Carlo Simulations
Kenta Matsutani, Asumi Yamauchi, Shusuke Kasamatsu +1
The structural properties of amorphous GeO, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on report…
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…
Theoretical analysis of zirconium oxynitride/water interface using neural network potential
Akitaka Nakanishi, Shusuke Kasamatsu, Jun Haruyama +1
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materia…
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…
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…
Direct coupling of first-principles calculations with replica exchange Monte Carlo sampling of ion disorder in solids
Shusuke Kasamatsu, Osamu Sugino
We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models s…
First-principles investigation of polarization and ion conduction mechanisms in hydroxyapatite
Shusuke Kasamatsu, Osamu Sugino
We report first-principles simulation of polarization mechanisms in hydroxyapatite to explain the underlying mechanism behind the reported ion conductivities and polarization under…
Discovery of two-dimensional Dirac nodal line fermions in monolayer Cu2Si
Baojie Feng, Botao Fu, Shusuke Kasamatsu +18
Topological nodal line semimetals, a novel quantum state of materials, possess topologically nontrivial valence and conduction bands that touch at a line near the Fermi level. The…
First-principles description of van der Waals-bonded spin-polarized systems using vdW-DF method---application to solid oxygen at low pressure
Shusuke Kasamatsu, Takeo Kato, Osamu Sugino
The description of the molecular solid phase of O, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional l…
Pressure dependence of the magnetic ground states in MnP
M. Matsuda, F. Ye, S. E. Dissanayake +11
MnP, a superconductor under pressure, exhibits a ferromagnetic order below TC~290 K followed by a helical order with the spins lying in the ab plane and the helical rotation propag…
Configuration Interaction with Antisymmetrized Geminal Powers
Wataru Uemura, Shusuke Kasamatsu, Osamu Sugino
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take…