A geometric construction on the quantum state manifold produces an alternative constrained Schrödinger dynamics that yields new Kohn-Sham schemes for TDDFT on finite lattices.
Geometric Time-Dependent Density Functional Theory
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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.
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cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
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Geometric theory of constrained Schr\"odinger dynamics with application to time-dependent density-functional theory on a finite lattice
A geometric construction on the quantum state manifold produces an alternative constrained Schrödinger dynamics that yields new Kohn-Sham schemes for TDDFT on finite lattices.