Mathematics Subject Classification
81V55, 70Cxx, 92C40
Short Definition
Geometry optimization is a method to predict the three-dimensional arrangement of the atoms in a molecule by means of minimization of a model energy. The phenomenon of binding, that is to say the tendency of atoms and molecules to conglomerate into stable larger structures, as well as the emergence of specific structures depending on the constituting elements, can be explained, at least in principle, as a result of geometry optimization.
Pheonomena
Two atoms are said to be linked together by a bond if there is an opposing force against pulling them apart. Associated with a bond is a binding energy, which is the total energy required to separate the atoms. Except at very high temperature, atoms form bonds between each other and conglomerate into molecules and larger aggregates such as atomic or molecular chains, clusters, and crystals.
The ensuing molecular geometries, that is to say the 3D arrangements of the...
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Friesecke, G., Theil, F. (2015). Molecular Geometry Optimization, Models. In: Engquist, B. (eds) Encyclopedia of Applied and Computational Mathematics. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-70529-1_239
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DOI: https://doi.org/10.1007/978-3-540-70529-1_239
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