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科研机构
北京大学 [5]
化学研究所 [1]
近代物理研究所 [1]
内容类型
期刊论文 [7]
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2019 [1]
2017 [1]
2016 [1]
2014 [1]
2013 [1]
2012 [2]
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Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017
Cao, Zhanli
;
Li, Zhendong
;
Wang, Fan
;
Liu, Wenjian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
MOLECULAR QUANTUM-MECHANICS
ANO BASIS-SETS
CONFIGURATION-INTERACTION
WAVE-FUNCTIONS
FOCK-SPACE
PROGRAM PACKAGE
SHELL SYSTEMS
DENSITY
STATES
CHEMISTRY
Exact two-component relativistic energy band theory and application
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Zhao, Rundong
;
Zhang, Yong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
PLANE-WAVE METHOD
DENSITY-FUNCTIONAL CALCULATIONS
GENERALIZED GRADIENT APPROXIMATION
POTENTIAL LCAO METHOD
ELECTRONIC-STRUCTURE
SILVER-HALIDES
CHEMISTRY
SOLIDS
MOLECULES
PRESSURES
On the spin separation of algebraic two-component relativistic Hamiltonians: Molecular properties
期刊论文
journal of chemical physics, 2014
Li, Zhendong
;
Xiao, Yunlong
;
Liu, Wenjian
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  |  
浏览/下载:9/0
  |  
提交时间:2015/11/11
DOUGLAS-KROLL TRANSFORMATION
QUANTUM-CHEMISTRY
MAGNETIC-PROPERTIES
ORDER
OPERATORS
EXPANSION
FORMALISM
COMPONENT
EQUATION
Combining spin-adapted open-shell TD-DFT with spin-orbit coupling
期刊论文
分子物理学, 2013
Li, Zhendong
;
Suo, Bingbing
;
Zhang, Yong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
spin-adapted TD-DFT
spin-free X2C
spin-orbit coupling
fine structure
open-shell systems
DENSITY-FUNCTIONAL THEORY
RELATIVISTIC QUANTUM-CHEMISTRY
ORDER REGULAR APPROXIMATION
ANO BASIS-SETS
EXCITATION-ENERGIES
PROGRAM PACKAGE
EXCITED-STATES
WAVE-FUNCTIONS
CLUSTER METHOD
EXCHANGE
On the spin separation of algebraic two-component relativistic Hamiltonians
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 137, 期号: 15
作者:
Li, Zhendong
;
Xiao, Yunlong
;
Liu, Wenjian
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  |  
浏览/下载:14/0
  |  
提交时间:2019/04/09
Dirac Equation
Matrix Algebra
Quantum Chemistry
Relativistic Corrections
Renormalisation
On the spin separation of algebraic two-component relativistic Hamiltonians
期刊论文
journal of chemical physics, 2012
Li, Zhendong
;
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Dirac equation
matrix algebra
quantum chemistry
relativistic corrections
renormalisation
DOUGLAS-KROLL TRANSFORMATION
ORDER REGULAR APPROXIMATION
ZETA BASIS-SETS
QUANTUM-CHEMISTRY
PROGRAM PACKAGE
TRIPLE-ZETA
6P ELEMENTS
ELIMINATION
EXPANSION
EQUATION
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