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浏览/检索结果: 共4条，第1-4条 帮助 限定条件 专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 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  |  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   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 收藏  |  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 收藏  |  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   Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory 期刊论文 journal of chemical physics, 2010 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 configuration interactions  density functional theory  excited states  mathematical operators  RPA calculations  tensors  COUPLED-CLUSTER METHOD  EXCITED-STATES  CONFIGURATION-INTERACTION  EXCITATION-ENERGIES  SIZE-CONSISTENT  BOND-BREAKING  IONIZATION-POTENTIALS  PERTURBATION-THEORY  LINEAR-RESPONSE  ORBITAL THEORY