Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies

Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the Born‐Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes in electronic ground and excited states (including molecular...

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Bibliographic Details
Published in:	Israel journal of chemistry 2022-02, Vol.62 (1-2), p.n/a
Main Author:	Reiher, Markus
Format:	Article
Language:	eng
Subjects:	Chemical reactions Computational chemistry Electronic structure Materials science Mathematical analysis Molecular dynamics Molecular physics Molecular structure Potential energy Quantum chemistry Quantum mechanics Reaction mechanisms Schrodinger equation Uncertainty
Online Access:	Request full text
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Summary:	Solving the electronic Schrödinger equation for changing nuclear coordinates provides access to the Born‐Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes in electronic ground and excited states (including molecular structure prediction, reaction mechanism elucidation, molecular property calculations, quantum and molecular dynamics). Electronic structure models aim at a sufficiently accurate approximation of this surface. They have therefore become a cornerstone of theoretical and computational chemistry, molecular physics, and materials science. In this work, we elaborate on general features of approximate electronic structure models such as accuracy, efficiency, and general applicability in order to arrive at a perspective for future developments, of which a vanguard has already arrived. Our quintessential proposition is that meaningful quantum mechanical predictions for chemical phenomena require system‐specific uncertainty information for each and every electronic structure calculation, if objective conclusions shall be drawn with confidence.
ISSN:	0021-2148 1869-5868