Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session K17: Density Functional Theory in Chemical Physics IV
3:00 PM–6:00 PM,
Tuesday, March 7, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Adam Wasserman, Purdue University
Abstract: K17.00007 : Description of the interaction of light and matter using the time-dependent density functional theory*
4:36 PM–5:12 PM
Presenter:
Kalman Varga
(Vanderbilt Univ)
Author:
Kalman Varga
(Vanderbilt Univ)
matter using the Time-Dependent Density Functional Theory (TDDFT). Two
different versions of the TDDFT calculations will be presented. The
first is the orbital-free TDDFT (OF-TDDFT) which can be used in systems with tens
of thousands of atoms. The OF-TDDFT is coupled to the Maxwell-equations
and the electron density and the electric fields are time propagated
to simulate the interaction of light and matter. We have also worked
on extending the TDDFT to describe the interaction of light and
molecules in cavities using a Quantum Electrodynamic (QED) Hamiltonian.
The QED-TDDFT equations are solved by time propagating the wave function
on a tensor product of a Fock-space
and real-space grid. Applications for molecules in cavities show the
accuracy of the approach. Examples include the coupling strength and
light frequency dependence of the energies, wave functions, optical
absorption spectra, and Rabi splitting magnitudes in cavities, as well
as a description of high harmonic generation in cavities.
*NSF
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