Perspective: Polarizable continuum models for quantum-mechanical descriptions
Perspective: Polarizable continuum models for quantum-mechanical descriptions
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DOI：
10.1063/1.4947236
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发表时间：
2016-04-28
影响因子：
4.4
通讯作者：
Mennucci, Benedetta
中科院分区：
文献类型：
--
作者：
Lipparini, Filippo;Mennucci, Benedetta
可极化连续溶剂化模型是目前在量子力学计算中描述溶剂效应的最流行的方法。出乎意料的是，尽管它们广泛应用于量子化学的所有分支及其他领域，但它们的理论公式和数值实现的重要方面仍然没有完全理解。特别是，从这个角度来看，我们重点关注应用于大型系统时其实现的数值问题，以及处理时间相关问题和激发态或处理电子相关所需的理论框架。可能的扩展超出了纯粹的静电模型和泛化到普通溶剂以外的环境也严格介绍和讨论。最后，提出了一些可能的新的理论方法和数值策略，以克服仍然阻止充分利用这些模型的障碍。出版社：AIP Publishing
Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models. Published by AIP Publishing.