13 citations · 30 across the 6 of their papers we have counts for
6 papers
Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN Functional
Chikashi Shinagawa, So Takamoto, Daiki Shintani +7
Universal Machine Learning Interatomic Potentials (uMLIPs) enable atomistic simulations and high-throughput screening at scales far beyond those accessible with density functional…
Efficient and Scalable Calculation of Complex Band Structure using Sakurai-Sugiura Method
Shigeru Iwase, Yasunori Futamura, Akira Imakura +2
Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calc…
Contour integral method for obtaining the self-energy matrices of electrodes in electron transport calculations
Shigeru Iwase, Yasunori Futamura, Akira Imakura +3
We propose an efficient computational method for evaluating the self-energy matrices of electrodes to study ballistic electron transport properties in nanoscale systems. To reduce…
Intrinsic origin of electron scattering at 4H-SiC(0001)/SiO
Shigeru Iwase, Christopher James Kirkham, Tomoya Ono
We introduce a first-principles study to clarify the carrier-scattering property at the SiC/SiO. Interestingly, the electron transport at the conduction-band edge is significan…
First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation
Yoshiyuki Egami, Shigeru Iwase, Shigeru Tsukamoto +2
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fu…
Efficient numerical solver for first-principles transport calculation based on real-space finite-difference method
Shigeru Iwase, Takeo Hoshi, Tomoya Ono
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's…