48 citations · 108 across the 11 of their papers we have counts for
11 papers
Electronic band structure change with structural transition of buckled AuX monolayers induced by strain
Masahiro Fukuda, Taisuke Ozaki
This study investigates the strain-induced structural transitions of and the changes in electronic band structures of AuX (X=S, Se, Te, Si, Ge) and AuS…
Prediction of quaternary hydrides based on densest ternary sphere packings
Ryotaro Koshoji, Masahiro Fukuda, Taisuke Ozaki
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R.…
Densest binary sphere packings and phase diagram : revisited
Ryotaro Koshoji, Mitsuaki Kawamura, Masahiro Fukuda +1
We revisit the densest binary sphere packings (DBSP) under the periodic boundary conditions and present an updated phase diagram, including newly found 12 putative densest structur…
Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
Yung-Ting Lee, Chi-Cheng Lee, Masahiro Fukuda +1
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optic…
Structure map of AB type 2D materials by high-throughput DFT calculations
Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee +1
By high-throughput calculations based on the density functional theory, we construct a structure map for AB type monolayers of 3844 compounds which are all the combinations of…
Efficient O() divide-conquer method with localized natural orbitals
Taisuke Ozaki, Masahiro Fukuda, Gengping Jiang
An efficient O() divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and…
Tight-binding calculations of optical matrix elements for conductivity using non-orthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe
Chi-Cheng Lee, Yung-Ting Lee, Masahiro Fukuda +1
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atom…
Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure
Chi-Cheng Lee, Masahiro Fukuda, Yung-Ting Lee +1
A way to represent the band structure that distinguishes between energy-momentum and energy-crystal momentum relationships is proposed upon the band-unfolding concept. This momentu…
Computational Method for the Retarded Potential in the Real-Time Simulation of Quantum Electrodynamics
Masahiro Fukuda, Kento Naito, Kazuhide Ichikawa +1
We discuss the method to compute the integrals which appear in the retarded potential term for a real-time simulation based on QED (Quantum Electrodynamics). We show that the oscil…
Study of Simulation Method of Time Evolution of Atomic and Molecular Systems by Quantum Electrodynamics
Kazuhide Ichikawa, Masahiro Fukuda, Akitomo Tachibana
We discuss a method to follow step-by-step time evolution of atomic and molecular systems based on QED (Quantum Electrodynamics). Our strategy includes expanding the electron field…
Study of Simulation Method of Time Evolution in Rigged QED
Kazuhide Ichikawa, Masahiro Fukuda, Akitomo Tachibana
We discuss how we formulate time evolution of physical quantities in the framework of the Rigged QED (Quantum Electrodynamics). The Rigged QED is a theory which has been proposed t…