Double-pole approximation in time-dependent density functional theory

Appel H; Gross EKU; Burke K

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Double-pole approximation in time-dependent density functional theory

机译：时变密度泛函理论中的双极点逼近

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A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly coupled poles. The analysis provides both an illustration of how TDDFT works when strong exchange-correlation effects are present and insight into such corrections. For example, interaction can cause a transition to vanish entirely from the optical spectrum. (C) 2006 Wiley Periodicals, Inc.

机译：给出了时变密度泛函理论（TDDFT）线性响应方程的简单近似解。这将单极点近似（SPA）扩展到两个强耦合极点。该分析提供了当存在强大的汇率相关效应时TDDFT如何工作的例证，以及对此类修正的见解。例如，相互作用会导致过渡从光谱中完全消失。（C）2006年Wiley Periodicals，Inc.

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《International Journal of Quantum Chemistry》 |2006年第14期|共8页
作者
Appel H; Gross EKU; Burke K;
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正文语种 eng
中图分类结构化学;
关键词
TDDFT; excitation energies; response; oscillator strengths; EXCITATION-ENERGIES; EXCHANGE;

机译：TDDFT;激发能;响应;振子强度;激发能;交换;

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1. Double-pole approximation in time-dependent density functional theory [J] . Appel H, Gross EKU, Burke K International Journal of Quantum Chemistry . 2006,第14期

机译：时变密度泛函理论中的双极点逼近
2. Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization [J] . Petrenko T., Kossmann S., Neese F. The Journal of Chemical Physics . 2011,第5期

机译：混合密度泛函的高效时变密度泛函理论近似值：分析梯度和并行化
3. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: "Loc.3" approximation [J] . Elisa Fadda, Mark E.Casida, Dennis R.Salahub International Journal of Quantum Chemistry . 2003,第2期

机译：与时间有关的密度泛函理论为更牢固地理解和态密度函数泛函理论的基础：“ Loc.3”近似
4. The photoluminescence properties of the alkali metals functionalized adamantane studied by using linear-response time-dependent density functional theory (TD-DFT) calculations [C] . Nikorn Shinsuphan, Sriprajak Krongsuk, Vittaya Amornkitbamrung Thailand International Nanotechnology Conference . 2016

机译：使用线性响应时间依赖性密度泛函理论（TD-DFT）计算研究了碱金属的光致发光性能。通过使用线性响应时间依赖性密度函数（TD-DFT）计算研究
5. APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED COMPOSITE EFFECTIVE POTENTIAL AND SIMPLE GRADIENT EXPANSIONS OF THE KINETIC AND EXCHANGE ENERGY DENSITY FUNCTIONALS. [D] . MOBAREK, OWAISH HARBI M. 1984

机译：使用优化的复合有效势和动能及交换能密度函数的简单梯度展开来逼近密度泛函理论。
6. Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study [O] . Guo-Jun Kang, Chao Song, Xue-Feng Ren 2016

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7. Double-Pole Approximation in Time-Dependent Density Functional Theory [O] . H. Appel, E. K. U. Gross, K. Burke 2005

机译：时间密度泛函理论中的双极点逼近

Double-pole approximation in time-dependent density functional theory

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