アプリ記事 | ページ 10 | MateriApps(マテリアップス) 計算物質科学の研究者、理論家、実験家・企業研究者、計算機科学者のための物質科学シミュレーションのポータルサイト

Noisy simulations of first-principles calculations using quantum classical hybrid algorithms

Wataru Mizukami

ISSP Activity Report 2020, p. 147-148…続きを読む

Systematic analysis of ab initio low-energy effective Hamiltonians for Pd(dmit)2 molecular conductors

Takahiro Misawa

ISSP Activity Report 2020, p. 189-190…続きを読む

First-principles study on complexes of impurity and dislocation in GaN p-n diodes

Yosuke HARASHIMA

ISSP Activity Report 2020, p. 170…続きを読む

Mechanisms of Semiconductor Interface Formation and its Electronic Properties based on Quantum Theory

Atsushi Oshiyama

ISSP Activity Report 2020, p. 49-51…続きを読む

First-principles study of molecule/metal interfaces

Ikutaro Hamada

ISSP Activity Report 2020, p. 122…続きを読む

Quantum Simulations on Dynamical Heterogeneous Catalysts

J. I. ENRIQUEZ, H. H. HALIM, S. E. M. PUTRA, T. N. PHAM, Y. J. WONG, Y. HAMAMOTO, K. INAGAKI, I. HAMADA, and Y. MORIKAWA

ISSP Activity Report 2020, p. 61-62…続きを読む

Search and realization of novel electronic properties of solid surfaces and interfaces and of small particles

Takeshi INAOKA

ISSP Activity Report 2020, p. 163-164…続きを読む

Development of analysis method for molecular crystal surface using wave number space-resolved photoelectron spectroscopy

Kaori Niki

ISSP Activity Report 2020, p. 180-181…続きを読む

First-principles study of atomic and electronic structures of intermetallic compound catalysts

Kazuki NOZAWA

ISSP Activity Report 2020, p. 151…続きを読む

FPSEID²¹開発者の声

アプリの魅力時間発展問題の数値解を長時間のシミュレーションでも安定に保つ鈴木-Trotter分解法を採用しており、static DFT計算でもセルフコンシステント収束が難しい原子配置まで連続して電子-イオン動力学計算を…続きを読む