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Here we demonstrate workably accurate estimation of optical excitationthreshold for large systems comprising of hundreds of atoms through ananti-causally corrected(ACC) real-time dynamics(RTD) approach implemented in aminimal tight-binding basis constituted by the directed hybrid atomic Wannierorbitals. A correction to the Hamiltonian is applied anti-causally at all timesteps to account for electron-hole interaction using the density-densityresponse function. Minimality of basis and ease of transferability ofparameters to large systems arises from the directed nature of the Wannierizedhybrid basis orbitals used.With self-energy corrected TB parameters evaluatedat the DFT + G 0 W 0 level, the proposed ACC-RTD scheme can be systematicallyparametrized to render optical excitation threshold for systems ofexperimentally realizable length-scales through inexpensive computation.

Optical excitation from anti-causally corrected real-time dynamics in a minimal basis