中国科学院理论物理研究所机构知识库
Advanced  
ITP OpenIR  > 理论物理所1978-2010年知识产出  > 期刊论文
题名: Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
作者: Luo, H. -G. ;  Qin, M. -P. ;  Xiang, T.
刊名: PHYSICAL REVIEW B
出版日期: 2010
卷号: 81, 期号:23, 页码:-
关键词: QUANTUM-CHEMISTRY ;  BENCHMARK
学科分类: Physics
通讯作者: Luo, HG , Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China
部门归属: [Luo, HG] Lanzhou Univ, Ctr Interdisciplinary Studies, Lanzhou 730000, Peoples R China; [Luo, HG] Lanzhou Univ, Key Lab Magnetism & Magnet Mat MOE, Lanzhou 730000, Peoples R China; [Luo, HG; Xiang, T] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China; [Qin, MP; Xiang, T] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
英文摘要: We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals.
资助者: Lanzhou University; NSF-China; Central Universities; national program for basic research of China
收录类别: SCI
原文出处: 查看原文
WOS记录号: WOS:000279144500003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/5091
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
Optimizing Hartree-Fock orbitals by the density-matrix renormalization group.pdf(314KB)----开放获取View Download

Recommended Citation:
Luo, H. -G.,Qin, M. -P.,Xiang, T.. Optimizing Hartree-Fock orbitals by the density-matrix renormalization group[J]. PHYSICAL REVIEW B,2010,81(23):-.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Luo, H. -G.]'s Articles
 [Qin, M. -P.]'s Articles
 [Xiang, T.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Luo, H. -G.]‘s Articles
 [Qin, M. -P.]‘s Articles
 [Xiang, T.]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
文件名: Optimizing Hartree-Fock orbitals by the density-matrix renormalization group.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院理论物理研究所 - Feedback
Powered by CSpace