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

Éric Cancès1,2,*, Théo Duez1,2,†, Jari van Gog3,‡, Asbjørn Bækgaard Lauritsen4,§, Mathieu Lewin4,∥, and Julien Toulouse3,¶

  • *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
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Phys. Rev. A 113, 062222 – Published 24 June, 2026

DOI: https://doi.org/10.1103/w2bz-p8df

Abstract

Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we revisit the foundations of TDDFT within a finite-dimensional setting by developing a general geometric framework for Schrödinger dynamics subject to prescribed expectation values of selected observables. We show that multiple natural definitions of such constrained dynamics arise from the underlying geometry of the state manifold. The conventional TDDFT formulation emerges from demanding stationarity of the action functional, while an alternative, purely geometric construction leads to a distinct form of constrained Schrödinger evolution. This alternative dynamics may provide a more mathematically robust route to TDDFT and may suggest alternative strategies for constructing nonadiabatic approximations. Applying the theory to interacting fermions on finite lattices, we derive Kohn-Sham schemes in which the density constraint is enforced via an imaginary potential or, equivalently, a nonlocal Hermitian operator. Numerical illustrations for the Hubbard dimer demonstrate the behavior of these approaches.

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Physics Subject Headings (PhySH)

See Also

Geometric Time-Dependent Density Functional Theory

Éric Cancès, Théo Duez, Jari van Gog, Asbjørn Bækgaard Lauritsen, Mathieu Lewin, and Julien Toulouse
Phys. Rev. Lett. 136, 256401 (2026)

Article Text

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Phys. Rev. A 113, 062222– Published 24 June, 2026
  • Received 12 January 2026
  • Accepted 6 May 2026
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