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Title: Calculus of variations as a basic tool for modeling of reaction paths and localization of stationary points on potential energy surfaces
Author: Bofill i Villà, Josep M.
Quapp, Wolfgang
Keywords: Química física
Química quàntica
Physical and theoretical chemistry
Quantum chemistry
Issue Date: 18-Sep-2019
Publisher: Taylor and Francis
Abstract: The theory of calculus of variations is a mathematical tool which is widely used in different scientific areas in particular in physics and chemistry. This theory is strongly related with optimisation. In fact the former seeks to optimise an integral related with some physical magnitude over some space to an extremum by varying a function of the coordinates. On the other hand, reaction paths and potential energy surfaces, in particular their stationary points, are the basis of many chemical theories, in particular reactions rate theories. We present a review where it is gathered together the variational nature of many types of reaction paths: steepest descent, Newton trajectories, artificial force induced reaction (AFIR) paths, gradient extremals, and gentlest ascent dynamics (GAD) curves. The variational basis permits to select the best optimisation technique in order to locate important theoretical objects on a potential energy surface.
Note: Versió postprint del document publicat a:
It is part of: Molecular Physics, 2019
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ISSN: 0026-8976
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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