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科研机构
北京大学 [5]
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期刊论文 [5]
发表日期
2016 [1]
2014 [2]
2012 [1]
2011 [1]
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专题:北京大学
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Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
收藏
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浏览/下载:6/0
  |  
提交时间:2017/12/04
EXCHANGE-CORRELATION POTENTIALS
EXCITATION-ENERGIES
CONFIGURATION-INTERACTION
MOLECULAR CALCULATIONS
PROGRAM PACKAGE
SIZE-CONSISTENT
MODEL
APPROXIMATION
SPECTRA
RADICALS
First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels
期刊论文
journal of chemical physics, 2014
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
DENSITY-FUNCTIONAL THEORY
TAMM-DANCOFF APPROXIMATION
CONICAL INTERSECTIONS
RESPONSE FUNCTIONS
PERTURBATION-THEORY
ENERGY DERIVATIVES
WAVE-FUNCTIONS
QUASI-ENERGY
First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
期刊论文
journal of chemical physics, 2014
Li, Zhendong
;
Suo, Bingbing
;
Liu, Wenjian
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
CORRELATED MOLECULAR CALCULATIONS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-BASIS SETS
ENERGY DERIVATIVES
RESPONSE FUNCTIONS
WAVE-FUNCTIONS
PROGRAM PACKAGE
QUASI-ENERGY
BDF
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
期刊论文
journal of chemical physics, 2012
Li, Zhendong
;
Liu, Wenjian
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浏览/下载:5/0
  |  
提交时间:2015/11/12
COUPLED-CLUSTER METHODS
INCLUDING TRIPLE EXCITATIONS
TAMM-DANCOFF APPROXIMATION
GAUSSIAN BASIS FUNCTIONS
SELF-CONSISTENT-FIELD
ATOMIC BASIS SETS
FIRST-ROW ATOMS
EXCITED-STATES
MOLECULAR CALCULATIONS
BOND-BREAKING
Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
期刊论文
journal of chemical physics, 2011
Li, Zhendong
;
Liu, Wenjian
;
Zhang, Yong
;
Suo, Bingbing
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  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
EXCHANGE-CORRELATION POTENTIALS
HYDROCARBON RADICAL CATIONS
TAMM-DANCOFF APPROXIMATION
QUASI-RELATIVISTIC THEORY
THEORY LINEAR-RESPONSE
EXCITATION-ENERGIES
MOLECULAR CALCULATIONS
COUPLING-CONSTANTS
PROGRAM PACKAGE
STATES
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