Decomposition of (non)linear optical properties
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ENG- In the field of the decomposition of optical properties, there is a very clear issue that has to be solved: whenever one of these molecular properties is decomposed into atomic contributions or fragment contributions, the obtained values are origin-dependent. That is, if one were to move the arbitrary center of coordinates, the values given by the decomposition would change. Of course, one might simply suggest just not moving the origin, or perhaps sticking to a reasonable choice such as the center of mass, or the center of charge, so that results would at least be consistent. While these suggestions are very reasonable, there is a very clear issue. Even if consistency can be ensured in this way, in a scenario where the decomposed values depend on such an unrelated choice as the origin of coordinates, then are any of the values being obtained any good at all...?
In this Thesis, we study this issue in depth, quantifying just how problematic this issue is, and developing two new methodologies that solve this issue by avoiding the terms in the expressions of the properties which generate the origin dependence (both in the context of energy decomposition, and also for dipole decomposition). These methodologies are applied to several molecular sets, and we explore their advantages, limitations, applicability, as well as analyzing the effect that several necessary arbitrary choices have on the results obtained
L'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by/4.0/