First principles electron-correlated calculations of optical absorption in magnesium clusters

Abstract

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested.

Publication
The European Physical Journal D
Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I have around 10 years of research experience, with 6 years in scientific code development. I have authored 16 research articles, 1 book, and peer-reviewed 25 manuscripts.



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