Art

J-GLOBAL ID：200902214159444254   Reference number：08A0428807

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver

強N表示可能性条件と正確な半限定的プログラミングによる解法プログラムによる二次縮約密度行列の変分計算

Author (7)： NAKATA Maho (Advanced Center for Computing and Communication, RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, JPN) ,  BRAAMS Bastiaan J. (Chemistry Dep. and Emerson Center for Scientific Computation, Emory Univ., Atlanta, Georgia 30322, USA) ,  FUJISAWA Katsuki (Dep. of Industrial and Systems Engineering, Chuo Univ., 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551, JPN) ,  FUKUDA Mituhiro (Global Edge Inst., Tokyo Inst. of Technol., 2-12-1-S6-5 Oh-okayama, Meguro-ku, Tokyo 152-8550, JPN) ,  PERCUS Jerome K. (Dep. of Physics and Dep. of Mathematics, Courant Inst. of Mathematical Sciences, New York Univ., New York, New York ...) ,  YAMASHITA Makoto (Dep. of Information Systems Creation, Kanagawa Univ., 3-27-1 Rokkakubashi, Kanagawa-ku, Yokohama-shi, Kanagawa ...) ,  ZHAO Zhengji (National Energy Res. Scientific Computing Center, Lawrence Berkeley National Lab., 1 Cyclotron Road, Mail Stop ...)
Material： Journal of Chemical Physics  (J Chem Phys)
Volume： 128  Issue： 16  Page： 164113  Publication year： Apr. 28, 2008 
JST Material Number： C0275A  ISSN： 0021-9606  CODEN： JCPSA6  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Thesaurus term： *density matrix ,  *variational method ,  *condition ,  computer programming ,  atom ,  molecule ,  ground state ,  total energy ,  dipole moment ,  Hubbard model ,  correlation energy ,  high-spin state ,  anion ,  accuracy
Semi thesaurus term： 2-RDM ,  *縮約密度行列法

JST classification (3)： Electronic structure of atoms in general  (BH02010V) ,  Electronic structure of molecules  (BH05010Q) ,  Physical chemistry in general  (CB01010X)

Terms in the title (5)： 可能性 ,  プログラミング ,  解法 ,  縮約密度行列 ,  変分計算