Building Kohn-Sham potentials for ground and excited states

DOI10.1007/S00205-022-01804-1MaRDI QIDQ2154992zbMATH OpenOpenAlexFDO

Authors Louis Garrigue

Publication date 15 July 2022

Published in Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2101.01127

Mathematics Subject Classification ID

Variational methods applied to PDEs (35A15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Inverse scattering problems in quantum theory (81U40) Atomic physics (81V45) Quantum state spaces, operational and probabilistic concepts (81P16) Computational density functional analysis in statistical mechanics (82M36)

Abstract: We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $ho$, there exist potentials having $k^{extth}$ bound mixed states which densities are arbitrarily close to $ho$. The state can be chosen pure in dimension $d=1$ and without interactions, and we provide numerical and theoretical evidence consistently leading us to conjecture that the same pure representability result holds for $d=2$, but that the set of pure-state $v$-representable densities is not dense for $d=3$. Finally, we present an inversion algorithm taking into account degeneracies, removing the generic blocking behavior of standard ones.

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Cited in

(7)

• Sum-rules of the response potential in the strongly-interacting limit of DFT
• Beyond \(v\)-representability: local one-body Hamiltonians for arbitrary densities
• Kohn–Sham computation and the bivariate view of density functional theory
• Some properties of the potential-to-ground state map in quantum mechanics
• Extension of Kohn–Sham theory to excited states by means of an off-diagonal density array
• Solution of the \(\upsilon\)-representability problem on a one-dimensional torus
• Seven useful questions in density functional theory

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