Geometric Time-Dependent Density Functional Theory

Éric Cancès; Théo Duez; Jari van Gog; Asbjørn Bækgaard Lauritsen; Mathieu Lewin; Julien Toulouse

doi:10.1103/xtjx-r2lm

Featured in Physics

Geometric Time-Dependent Density Functional Theory

Éric Cancès ^1,2,*, Théo Duez ^1,2,†, Jari van Gog ^3,‡, Asbjørn Bækgaard Lauritsen ^4,§, Mathieu Lewin ^4,∥, and Julien Toulouse ^3,¶

¹CERMICS, CNRS, ENPC, Institut Polytechnique de Paris, Marne-la-Vallee, France
²MATHERIALS team-project, Inria Paris, France
³Laboratoire de Chimie Théorique, Sorbonne Université and CNRS, 4 place Jussieu, 75005 Paris, France
⁴CEREMADE, CNRS, Université Paris-Dauphine, PSL Research University, Place de Lattre de Tassigny, 75016 Paris, France

^*Contact author: eric.cances@enpc.fr
^†Contact author: theo.duez@enpc.fr
^‡Contact author: jari.van_gog@etu.sorbonne-universite.fr
^§Contact author: lauritsen@ceremade.dauphine.fr
^∥Contact author: Mathieu.Lewin@math.cnrs.fr
^¶Contact author: toulouse@lct.jussieu.fr

PDF

Phys. Rev. Lett. 136, 256401 – Published 24 June, 2026

DOI: https://doi.org/10.1103/xtjx-r2lm

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 nonlocal operator. Finally, we present numerical simulations for one-dimensional soft-Coulomb systems.

Physics Subject Headings (PhySH)

Time-dependent DFT

synopsis

Transforming the Computational Workhorse of Electronic Structure

Published 24 June, 2026

A geometric reformulation of time-dependent density-functional theory better describes nonequilibrium systems.

Physical Review Letters

Export citation

Export citation

Geometric Time-Dependent Density Functional Theory

Abstract

Physics Subject Headings (PhySH)

synopsis

Transforming the Computational Workhorse of Electronic Structure

See Also

Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice

Authorization Required

Other Options

References (Subscription Required)

Outline

Information

Filter

Filter

Article Lookup

Enter a citation

Geometric Time-Dependent Density Functional Theory

Abstract

Physics Subject Headings (PhySH)

synopsis

Transforming the Computational Workhorse of Electronic Structure

See Also

Geometric theory of constrained Schrödinger dynamics with application to time-dependent density-functional theory on a finite lattice

Authorization Required

Log in via your institution

Log in via APS Member Subscription

Other Options

References (Subscription Required)