Geometric Time-Dependent Density Functional Theory

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Authors: Eric Cancès B, Théo Duez, Jari van Gog, Asbjørn Bækgaard Lauritsen, Mathieu Lewin B, Julien Toulouse
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Abstract

We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation involving a new density-to-current functional map. In the corresponding Kohn--Sham equation, the density is reproduced using a non-local operator. Finally, we present numerical simulations for one-dimensional soft-Coulomb systems.

Fields of Study & Subjects

Advanced Chemical Physics Studies Numerical methods for differential equations Advanced Numerical Methods in Computational Mathematics

Publication details

Journal / source
arXiv (Cornell University)
Publication date
12 January 2026
Document type
Preprint