Spin-Unrestricted Self-Energy Embedding Theory,The Journal of Physical Chemistry Letters

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Spin-Unrestricted Self-Energy Embedding Theory
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-07-19 00:00:00 , DOI: 10.1021/acs.jpclett.8b01754
Lan Nguyen Tran _{1,

2,

3} , Sergei Iskakov ₂ , Dominika Zgid _{1,

4}

Affiliation

We present a new theoretical approach, unrestricted self-energy embedding theory (USEET), that is a Green’s function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET has a high potential to be used in studies of strongly correlated systems with an odd number of electrons and open shell systems such as transition metal complexes important in inorganic chemistry. In this paper, we show that USEET results agree very well with common quantum chemistry methods while avoiding typical bottlenecks present in these methods.

中文翻译：

自旋无限制自能嵌入理论

我们提出了一种新的理论方法，即无限制自能量嵌入理论（USEET），这是一种格林函数嵌入理论，用于研究开放式嵌入式系统与环境交换电子的问题。USEET具有很高的潜力，可用于研究具有奇数个电子的强相关系统和开壳系统，例如对无机化学很重要的过渡金属配合物。在本文中，我们表明USEET的结果与常见的量子化学方法非常吻合，同时避免了这些方法中存在的典型瓶颈。

更新日期：2018-07-19

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