The Enduring Relevance of Semiempirical Quantum Mechanics

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL
Jonathan E. Moussa*, 
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引用次数: 0

Abstract

The development of semiempirical models to simplify quantum mechanical descriptions of atomistic systems is a practice that started soon after the discovery of quantum mechanics and continues to the present day. There are now many methods for atomistic simulation with many software implementations and many users on a scale large enough to be considered as a software market. Semiempirical models occupied a large share of this market in its early days, but research activity in atomistic simulation has steadily polarized over the last three decades toward general-purpose but expensive ab initio quantum mechanics methods and fast but special-purpose molecular mechanics methods. I offer a perspective on recent trends in atomistic simulation from the middle ground of semiempirical modeling, to learn from its past success and consider its possible paths to future growth. In particular, there is a lot of ongoing research activity in combining semiempirical quantum mechanics with machine learning models and some unrealized possibilities for tighter integration between ab initio and semiempirical quantum mechanics with more flexible theoretical frameworks and more modular software components.

半经验量子力学的持久相关性。
发展半经验模型以简化量子力学对原子系统的描述是一种实践,在量子力学发现后不久就开始了,并一直持续到今天。现在有许多方法用于原子模拟,有许多软件实现和许多用户,其规模大到足以被视为一个软件市场。半经验模型在早期占据了这一市场的很大份额,但在过去的三十年中,原子模拟的研究活动稳步分化为通用但昂贵的从头算量子力学方法和快速但专用的分子力学方法。我从半经验建模的中间立场出发,对原子模拟的最新趋势提出了一个观点,从它过去的成功中学习,并考虑它未来发展的可能途径。特别是,将半经验量子力学与机器学习模型相结合的研究活动正在进行,并且在从头算和半经验量子力学之间更紧密地集成具有更灵活的理论框架和更模块化的软件组件的一些未实现的可能性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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