Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface
スポンサーリンク
概要
- 論文の詳細を見る
- 2009-10-05
著者
-
武次 徹也
北大院理
-
SHIGA Motoyuki
Center for Computational Science and e-Systems (CCSE), Japan Atomic Energy Agency (JAEA)
-
Shiga Motoyuki
Center For Computational Science And E-systems Japan Atomic Energy Agency
-
NAKAYAMA Akira
Division of Chemistry, Graduate School of Science, Hokkaido University
-
TAKETSUGU Tetsuya
Division of Chemistry, Graduate School of Science, Hokkaido University
-
Taketsugu Tetsuya
Division Of Chemistry Graduate School Of Science Hokkaido University
-
Nakayama Akira
Division Of Chemistry Graduate School Of Science Hokkaido University
-
Taketsugu Tetsuya
Div. Of Chemistry Graduate School Of Sci. Hokkaido Univ. Sapporo 060-0810 Jpn
関連論文
- 21aTC-9 フタロシアニン分子系伝導体TPP[Fe(Pc)(CN)_2]_2の光電子分光(21aTC MMX・NI転移・π-d系,領域7(分子性固体・有機導体))
- 3B07 親フッ素効果の液晶相発現に及ぼす影響(化学・材料)
- 金属フタロシアニン錯体 (生物物質科学--金属を含む分子系を中心に 特集号) -- (pπ-d系分子化合物)
- 貴金属フリー・ナノハイブリッド触媒の創製 (特集 代替材料の最先端)
- 理系研究者にとっての外国語(外国語と私)
- Grain Boundary Decohesion by Sulfur Segregation in Ferromagnetic Iron and Nickel : A First-Principles Study
- First-Principles Study on Segregation Energy and Embrittling Potency of Hydrogen in NiΣ5 (012) Tilt Grain Boundary (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)
- Nonequilibrium Green's function study on the electronic structure and transportation behavior of the conjugated molecular junction : Terminal connections and intramolecular connections
- Multidimensional Tunneling Dynamics on HSiOH Cis-Trans Isomerization Using ab initio Potential Energy Surface
- Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface
- An ab initio molecular dynamics study on the dissociative recombination reaction of HD2O+ + e−
- Ab initio surface hopping simulation on dissociative recombination of H3O+
- Formation of a Pd atomic chain in a hydrogen atmosphere