Linked-Cluster Formulation of Electron-Hole Interaction Kernel in Real-Space Representation without Using Unoccupied States

Journal of Chemical Theory and Computation
Michael G BayneArindam Chakraborty

Abstract

Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating important excitation properties such as optical gap, optical spectra, electron-hole recombination, and electron-hole binding energies. The electron-hole interaction kernel can be formally derived from the density-density correlation function using both Green's function and time-dependent density functional theory (TDDFT) formalism. The accurate determination of the electron-hole interaction kernel remains a significant challenge for precise calculations of optical properties in the GW+BSE formalism. From the TDDFT perspective, the electron-hole interaction kernel has been viewed as a path to systematic development of frequency-dependent exchange-correlation functionals. Traditional approaches, such as many-body perturbation theory formalism, use unoccupied states (which are defined with respect to Fermi vacuum) to construct the electron-hole interaction kernel. However, the inclusion of unoccupied states has long been recognized as the leading computational bottleneck that limits the applic...Continue Reading

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Citations

Jul 16, 2020·Journal of Chemical Theory and Computation·Peter F McLaughlin, Arindam Chakraborty

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