Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method.
Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method.
复制标题
阻尼响应理论与可极化环境相结合：可极化嵌入复极化传播器方法。
DOI：
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发表时间：
2014
影响因子：
5.5
通讯作者：
J. Kongsted
中科院分区：
文献类型：
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作者：
Morten N. Pedersen;E. Hedegård;Jógvan Magnus Haugaard Olsen;J. Kauczor;P. Norman;J. Kongsted
我们提出了一个组合的极化嵌入（PE）计划与复杂的极化传播（CPP）方法的目的是计算响应特性，包括松弛的大型和复杂的系统。这种称为PE-CPP的新方法将受益于PE方法中对环境静电势和极化的高度先进描述以及CPP方法中对近共振效应的处理。PE-CPP模型已被实施在Kohn-Sham密度泛函理论的方法，我们提出试点计算例示的实施为蛋白质质体蓝素的UV/维斯和碳K-边X-射线吸收光谱。此外，与PE-CPP计算相关的技术细节进行了讨论。
We present a combination of the polarizable embedding (PE) scheme with the complex polarization propagator (CPP) method with the aim of calculating response properties including relaxation for large and complex systems. This new approach, termed PE-CPP, will benefit from the highly advanced description of the environmental electrostatic potential and polarization in the PE method as well as the treatment of near-resonant effects in the CPP approach. The PE-CPP model has been implemented in a Kohn-Sham density functional theory approach, and we present pilot calculations exemplifying the implementation for the UV/vis and carbon K-edge X-ray absorption spectra of the protein plastocyanin. Furthermore, technical details associated with a PE-CPP calculation are discussed.