23 citations · 133 across the 20 of their papers we have counts for
20 papers
Application and Performance Assessment of Annealing Methods for Electrostatic-Energy-Based Configuration Search in Mixed Crystals
Tack Saquai, Kenta Hongo, Ryo Maezono +1
In first-principles design of solid solutions and disordered materials, exhaustive evaluation of all possible substitutional configurations is often impractical because the number…
Empowering Neural Network-based Quantum Monte Carlo with Local Pseudopotentials
Weizhong Fu, Ryunosuke Fujimaru, Ruichen Li +9
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been mainly applied to small systems due to deman…
Electronic transport properties of titanium nitride grown by molecular beam epitaxy
Kosuke Takiguchi, Yoshiharu Krockenberger, Tom Ichibha +4
This study investigates the molecular beam epitaxial (MBE) growth of titanium nitride (TiN) thin films, achieving a high residual resistivity ratio (RRR) of 15.8. We observed a str…
Ab initio screening for BCS-type superconductivity in ThCrSi-type compounds
Tom Ichibha, Ryo Maezono, Kenta Hongo
In this study, we applied ab initio calculations to compounds with the ThCrSi-type structure to search for BCS superconductor candidates. From the 1883 compo…
Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett +4
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have de…
Control of Impurity Phase Segregation in a PdCrO/CuCrO Heterostructure
Tom Ichibha, Sangmoon Yoon, Jong Mok Ok +3
PdCrO films are synthesized on CuCrO buffer layers on AlO substrates. This synthesis is accompanied by impurity phase segregation, which hampers the synthesis of hi…
Candidate structure for the H-PRE phase of solid hydrogen
Tom Ichibha, Yunwei Zhang, Kenta Hongo +2
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the ph…
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Yutaka Nikaido, Tom Ichibha, Kenta Hongo +5
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental propert…
Anionic Ordering in PbTiOF Revisited by Nuclear Magnetic Resonance and Density Functional Theory
Kengo Oka, Tom Ichibha, Daichi Kato +7
A combination of F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in PbTi…
Diffusion Monte Carlo evaluation of disiloxane linearization barrier
Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha +3
The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing…
Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
Kenji Oqmhula, Kenta Hongo, Ryo Maezono +1
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion M…
Quantum annealing approach to Ionic Diffusion in Solid
Keishu Utimula, Tom Ichibha, Genki I. Prayogo +3
We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only cal…
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Making the most of data: Quantum Monte Carlo Post-Analysis Revisited
Tom Ichibha, Kenta Hongo, Ryo Maezono +1
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as the statistical average of the Markov chain sampling of energy estimator along with an associated statisti…
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…
search of polymer crystals with high thermal conductivity
Keishu Utimula, Tom Ichibha, Ryo Maezono +1
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-pri…
Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
Ken Sinkou Qin, Tom Ichibha, Kenta Hongo +1
We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node approximations (FNDMC). For…
A new ab initio modeling scheme for ion self-diffusion coefficient applied for ε-Cu3Sn phase of Cu-Sn alloy
Tom Ichibha, Genki Prayogo, Kenta Hongo +1
We present a new modeling scheme for ion self-diffusion coefficient, which broadens the applicable scope of ab initio approach. The essential concepts of the scheme are `domain div…
Adhesion of the electrodes on diamond device surfaces
Tom Ichibha, Kenta Hongo, Isaac Motochi +3
Appropriate candidates of the metallic sheet used for the electrodes of diamond semiconductor are investigated using computational approaches based on density functional theory (DF…
New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
Tom Ichibha, Zhufeng Hou, Kenta Hongo +1
We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under symmetry, considering some fixed nodes generated fro…