Year: 2023
Type: preprint
Abstract: Here we demonstrate workably accurate estimation of optical excitation threshold for large systems comprising of hundreds of atoms through an anti-causally corrected(ACC) real-time dynamics(RTD) approach implemented in a minimal tight-binding basis constituted by the directed hybrid atomic Wannier orbitals. A correction to the Hamiltonian is applied anti-causally at all time steps to account for electron-hole interaction using the density-density response function. Minimality of basis and ease of transferability of parameters to large systems arises from the directed nature of the Wannierized hybrid basis orbitals used.With self-energy corrected TB parameters evaluated at the DFT + G 0 W 0 level, the proposed ACC-RTD scheme can be systematically parametrized to render optical excitation threshold for systems of experimentally realizable length-scales through inexpensive computation.
Source: arXiv (Cornell University)
Institution: National Institute of Science Education and Research
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4380558339