Exact non-adiabatic part of the Kohn-Sham potential and its fluidic approximation

Abstract

We present a simple geometrical "fluidic" approximation to the non-adiabatic part of the Kohn-Sham potential, $v_{\mathrm{KS}}$, of time-dependent density functional theory. This part of $v_{\mathrm{KS}}$ is often crucial, but most practical functional approximations utilize an adiabatic approach based on ground-state DFT. For a variety of prototype systems, we calculate the exact time-dependent electron density, and find that the fluidic approximation corrects a large part of the error arising from the "exact adiabatic" approach, even when the system is evolving far from adiabatically.

arXiv comment5 pages, 4 figures + 2 page supplemental material with 5 .mp4 files

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Cited by in corpus (2)

• A Snapshot of Time-Dependent Density-Functional Theory
• The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks