The geminal-screened electron-hole interaction kernel (GSIK) is a real-space representation for describing electron-hole correlation in charge-neutral excitations. Unlike MBPT and EOM methods, the GSIK method avoids using virtual or unoccupied orbitals for constructing electron-hole interaction kernel. This feature allows GSIK method to be used for chemical systems where inclusion of large number of unoccupied orbitals will be computational prohibitive. In this work, the GISK method was applied to a series of semiconductor clusters and quantum dots (CdSe, CdS, PbSe, PbS) to calculate size-dependent excitation energies and exciton-binding energies. The results from these calculations demonstrate the efficacy of the GSIK method for capturing electron-hole correlation in large semiconductor nanoparticles.

Calculation of excitation energies in semiconductor nanoparticles using geminal-screened electron-hole interaction kernel

256th National Meeting (2018)

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