Bulletin of the American Physical Society
2024 APS March Meeting
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session D39: Density Functional Theory in Chemical Physics: Time-dependent DFT, Ensembles and Thermal DFT
3:00 PM–6:00 PM,
Monday, March 4, 2024
Room: 103E
Sponsoring
Unit:
DCP
Chair: Viktor Staroverov, The University of Western Ontario
Abstract: D39.00005 : Implementation of Time-dependent Hartree-Fock in the real-space Octopus code
4:12 PM–4:24 PM
Presenter:
Uday Panta
(University of California, Merced)
Authors:
Uday Panta
(University of California, Merced)
David A Strubbe
(University of California, Merced)
We have implemented TDHF in Octopus, a real-space code, and performed a benchmark study of excitation energies from full TDHF and TDHF-TDA on a set of molecules, comparing to Gaussian implementation [Gould et al., Phys. Chem. Lett. 13, 2452 (2022)] and also to the “Theoretical Best Estimate” of Loos et al., J. Chem. Theory Comput. 14 4360 (2018). We also compare the absorption spectrum from full TDHF to that from real-time TDHF. We show solutions to the difficulties in solving the ground-state HF in real-space, which is the first step to TDHF, in terms of the starting guess for SCF, mixing schemes for faster convergence, and the Adaptively Compressed Exchange (ACE) formalism to calculate the exact exchange.
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