How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum ChemistryA Tutorial

Making use of fragment-based
quantum chemical methods provides
powerful tools for studying a wide range of energy- and charge-transfer
processes, owing to their intrinsic diabatization capabilities and
reduced computational cost. Furthermore, we argue that, given user-friendly
software, such approaches are, in principle, easier to apply than
alternative mixed quantum mechanical–molecular mechanics procedures.
In this tutorial, our goal is to illustrate how fragment-based quantum
chemical methods can be applied to (i) energy-transfer and (ii) charge-transfer
processes with relative ease, using the Python wrapper Serenipy of the fragment-based quantum chemistry program Serenity, which is now conveniently available via PyPI. To this end, we guide the reader through a series of illustrative
case studies and provide additional recommendations aimed at making
fragment-based quantum chemical methods more accessible to a broader
community.

基于片段的量子化学方法（fragment-based quantum chemical methods）凭借其固有的非绝热化（diabatization）能力与更低的计算开销，为研究各类能量转移与电荷转移过程提供了强有力的工具。此外，我们认为，在配备易用软件的前提下，这类方法原则上比混合量子力学-分子力学（mixed quantum mechanical–molecular mechanics）等替代程序更易于应用。在本教程中，我们的目标是展示如何借助基于片段的量子化学程序Serenity的Python封装工具Serenipy，以相对简便的方式将该类方法应用于（i）能量转移过程与（ii）电荷转移过程；该工具现已可通过PyPI（Python软件包索引）便捷获取。为此，我们将带领读者完成一系列示例案例研究，并提供额外建议，旨在让更广泛的科研群体能够更便捷地使用基于片段的量子化学方法。