Tsuyoshi Miyazaki

most citedFirst-principles study of hydrogen-bonded molecular conductor

κ

-H

_{3}

(Cat-EDT-TTF/ST)

_{2}

14 citations · 27 across the 4 of their papers we have counts for

collaborators

4 papers

cond-mat.str-el2014★ 12 cited

Fragment Model Study of Molecular Multi-Orbital System $X$ [Pd(dmit) $_{2}$ ] $_{2}$

Hitoshi Seo, Takao Tsumuraya, Masahisa Tsuchiizu +2

Electronic properties of quasi-two-dimensional molecular conductors $X$ [Pd(dmit) $_{2}$ ] $_{2}$ are studied theoretically. We construct an effective model based on the fragment molecular…

cond-mat.mtrl-sci2014

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10,000+ atoms

Michiaki Arita, David R. Bowler, Tsuyoshi Miyazaki

The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations ba…

cond-mat.str-el2014★ 14 cited

First-principles study of hydrogen-bonded molecular conductor $κ$ -H $_{3}$ (Cat-EDT-TTF/ST) $_{2}$

Takao Tsumuraya, Hitoshi Seo, Reizo Kato +1

We theoretically study hydrogen-bonded molecular conductors synthesized recently, $κ$ -H $_{3}$ (Cat-EDT-TTF) $_{2}$ and its diselena analog, $κ$ -H $_{3}$ (Cat-EDT-ST) $_{2}$ , by first-principles…

cond-mat.mtrl-sci2014★ 1 cited

Comment on "Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers"

David Bowler, Tsuyoshi Miyazaki, Lionel A. Truflandier +1

Comment in response to Phys. Rev. Lett. 112, 046401 (2014)

Fragment Model Study of Molecular Multi-Orbital System X[Pd(dmit)2​]2​

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10,000+ atoms

First-principles study of hydrogen-bonded molecular conductor κ-H3​(Cat-EDT-TTF/ST)2​

Comment on "Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers"

Fragment Model Study of Molecular Multi-Orbital System $X$ [Pd(dmit) $_{2}$ ] $_{2}$

First-principles study of hydrogen-bonded molecular conductor $κ$ -H $_{3}$ (Cat-EDT-TTF/ST) $_{2}$