Work

Harnessing dressed time-dependent density functional theory for the nonperturbative regime: Electron dynamics with double excitations

Year: 2026

Type: article

Abstract: Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent kernel. While it might appear that this development is limited to the perturbative regime, we show that when used within response-reformulated TDDFT (RR-TDDFT), it accurately captures strong-field dynamics involving states of double-excitation character. More generally, this demonstrates how RR-TDDFT enables exchange-correlation functional developments in the response regime, which have so far been more successful than those in the nonlinear regime, to be exploited for nonperturbative dynamics, thus significantly broadening their range of applications.

Source: APS Open Science

DOI: 10.1103/rvf2-jf13

Authors: Dhyey Ray, Anna Baranova, Davood B. Dar, Neepa T. Maitra

Institutions: Rutgers, The State University of New Jersey, University of Toronto

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: National Science Foundation, U.S. Department of Energy, Basic Energy Sciences

Awards: G2815435813, Molecules in Classical and Quantized Fields: Developing Time-dependent Density Functional and Exact Factorization Methods for Electrons, Ions, and Photons