19 citations · 76 across the 10 of their papers we have counts for
10 papers
Machine Learning Band Gap Predictions: Linking Quasiparticle Self-Consistent GW and LDA-Derived Partial Density of States
Shota Tankano, Takao Kotani, Masao Obata +3
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) with…
Efficient implementation of the quasiparticle self-consistent method on GPU
Masao Obata, Takao Kotani, Tatsuki Oda
We have developed a multi-GPU version of the quasiparticle self-consistent (QSGW), a cutting-edge method for describing electronic excitations in a first-principles approach.…
Enhancement of superconductivity coexisting with charge density wave in lattice expanded
Takaya Shimokawa, Yukiko Obata, Hayato Makino +6
We report a significant enhancement of superconducting transition temperature () of transition metal dichalcogenide (TMD) superconductor fr…
A finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
Hirofumi Sakakibara, Takao Kotani, Masao Obata +1
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielect…
Large nonvolatile control of magnetic anisotropy in CoPt by a ferroelectric ZnO-based tunneling barrier
Muftah Al-Mahdawi, Mohamed Belmoubarik, Masao Obata +5
The electric control of magnetic anisotropy has important applications for nonvolatile memory and information processing. By first-principles calculations, we show a large nonvolat…
Reinvestigation on large perpendicular magnetic anisotropy in Fe/MgO interface from first-principles approach
Nurul Ikhsan, Tomosato Kanagawa, Indra Pardede +2
We investigated electronic structure and magnetic anisotropy in the Fe/MgO interface of magnetic metal and dielectric insulator under the Cr layer of small electronegativity, by me…
Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
Masao Obata, Makoto Nakamura, Ikutaro Hamada +1
We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently prop…
Possible origin of nonlinear magnetic anisotropy variation in electric field effect in a double interface system
Daiki Yoshikawa, Masao Obata, Yusaku Taguchi +2
We investigated the effect of an electric field on the interface magnetic anisotropy of a thin MgO/Fe/MgO layer using density functional theory. The perpendicular magnetic anisotro…
An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics
Makoto Nakamura, Masao Obata, Tetsuya Morishita +1
We present an ab initio approach for evaluating a free energy profile along a reaction coordinate by combining logarithmic mean force dynamics (LogMFD) and first-principles molecul…
Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
Masao Obata, Makoto Nakamura, Ikutaro Hamada +1
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel…