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DOE OSTI · 2530705

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

Maitra, Neepa [Rutgers University, Newark, NJ (United States)]
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Abstract

This project focussed on two aspects of computational modeling with a view toward application for photovoltaic design: (i) increased reliability of exchange-correlation functionals in time-dependent density functional theory (TDDFT) (a method of choice of the calculation of electronic spectra and dynamics), especially for time-resolved non-perturbative dynamics, and (ii) the development of a practical but rigorously-based method for coupling electronic and nuclear motion via the exact-factorization (EF) approach (a relatively new framework for developing approximations).

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97 MATHEMATICS AND COMPUTING

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Maitra, Neepa [Rutgers University, Newark, NJ (United States)]. 2025-03-12. Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling. https://doi.org/10.2172/2530705

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