التفاصيل البيبلوغرافية
| العنوان: |
Computational optimal transport for molecular spectra: The semi-discrete case. |
| المؤلفون: |
Seifert, Nathan A., Prozument, Kirill, Davis, Michael J. |
| المصدر: |
Journal of Chemical Physics; 4/7/2022, Vol. 156 Issue 13, p1-16, 16p |
| مصطلحات موضوعية: |
MOLECULAR spectra, ELECTRONIC spectra, ABSORPTION spectra |
| مستخلص: |
Comparing a discrete molecular spectrum to a continuous molecular spectrum in a quantitative manner is a challenging problem, for example, when attempting to fit a theoretical stick spectrum to a continuous spectrum. In this paper, the use of computational optimal transport is investigated for such a problem. In the optimal transport literature, the comparison of a discrete and a continuous spectrum is referred to as semi-discrete optimal transport and is a situation where a metric such as least-squares may be difficult to define except under special conditions. The merits of an optimal transport approach for this problem are investigated using the transport distance defined for the semi-discrete case. A tutorial on semi-discrete optimal transport for molecular spectra is included in this paper, and several well-chosen synthetic spectra are investigated to demonstrate the utility of computational optimal transport for the semi-discrete case. Among several types of investigations, we include calculations showing how the frequency resolution of the continuous spectrum affects the transport distance between a discrete and a continuous spectrum. We also use the transport distance to measure the distance between a continuous experimental electronic absorption spectrum of SO2 and a theoretical stick spectrum for the same system. The comparison of the theoretical and experimental SO2 spectra also allows us to suggest a theoretical value for the band origin that is closer to the observed band origin than previous theoretical values. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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