冻结密度嵌入准绝热态方法的多态表述
Multi-State Formulation of the Frozen-Density Embedding Quasi-Diabatization Approach
AI总结：
本研究在Serenity程序中实现FDE-diab方法的多态版本，可耦合任意数量电荷定域准绝热态，以低计算量得到与相关波函数方法相近的结果，还提出可收敛至全解的近似方案，支持大分子自旋密度等性质研究。
摘要：
我们在Serenity程序中实现了最新开发的FDE-diab方法（发表于《Journal of Chemical Physics》2018年第148卷第214104页）的多态版本。新框架拓展了原有方法，可耦合任意数量的电荷定域准绝热态，支持基态与激发态自旋密度分布及激发能的计算。研究表明，该方法能以远低于相关波函数方法（如完全活性空间自洽场方法）的计算量，得到与之相近的结果。此外，我们提出了一系列近似计算方案，可进一步降低整体计算成本，且能系统收敛至完整的FDE-diab解。该方法为具有生化研究价值的大分子体系的自旋密度分布及相关性质计算研究提供了可能。
英文摘要：
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the original approach such that any number of charge-localized quasi-diabatic states can be coupled, giving an access to calculations of ground and excited state spin-density distributions as well as to excitation energies. We show that it is possible to obtain results similar to those from correlated wave function approaches such as the complete active space self-consistent field method at much lower computational effort. Additionally, we present a series of approximate computational schemes, which further decrease the overall computational cost and systematically converge to the full FDE-diab solution. The proposed methodology enables computational studies on spin-density distributions and related properties for large molecular systems of biochemical interest.
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