Nuclear–electronic orbital methods: Foundations and prospects

نویسندگان

چکیده

The incorporation of nuclear quantum effects and non-Born–Oppenheimer behavior into chemistry calculations molecular dynamics simulations is a longstanding challenge. nuclear–electronic orbital (NEO) approach treats specified nuclei, typically protons, mechanically on the same level as electrons with wave function density functional theory methods. This inherently includes delocalization zero-point energy in calculations, geometry optimizations, reaction paths, dynamics. It can also provide accurate descriptions excited electronic, vibrational, vibronic states well tunneling nonadiabatic Nonequilibrium beyond Born–Oppenheimer approximation be used to investigate wide range state processes. Perspective provides an overview foundational NEO methods enumerates prospects for using these building blocks future developments. conceptual simplicity computational efficiency will enhance its accessibility applicability diverse chemical biological systems.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0053576