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physics.atm-clus2018
Systematic First Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides : SiH ()
Pritam Bhattacharyya, Deepak Kumar Rai, Alok Shukla
We have performed first principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of vario…
physics.atm-clus2018
First Principles Study of Structural and Optical Properties of B Isomers
Pritam Bhattacharyya, Ihsan Boustani, Alok Shukla
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B cluster. Geometry optimization was pe…