Publication

First Order Expansion in the Semiclassical Limit of the Levy–Lieb Functional

2025

Abstract

We prove the conjectured first order expansion of the Levy–Lieb functional in the semiclassical limit, arising from Density Functional Theory (DFT). In particular, we prove a general asymptotic first order lower bound in terms of the zero point oscillation functional and the corresponding asymptotic upper bound in the case of two electrons in one dimension. This is accomplished by interpreting the problem as the singular perturbation of an Optimal Transport problem via a Dirichlet penalization.

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2025

Abstract

Official source

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Big O notation

Big O notation is a mathematical notation that describes the limiting behavior of a function when the argument tends towards a particular value or infinity. Big O is a member of a family of notations invented by Paul Bachmann, Edmund Landau, and others, collectively called Bachmann–Landau notation or asymptotic notation. The letter O was chosen by Bachmann to stand for Ordnung, meaning the order of approximation. In computer science, big O notation is used to classify algorithms according to how their run time or space requirements grow as the input size grows.

Discrete Fourier transform

In mathematics, the discrete Fourier transform (DFT) converts a finite sequence of equally-spaced samples of a function into a same-length sequence of equally-spaced samples of the discrete-time Fourier transform (DTFT), which is a complex-valued function of frequency. The interval at which the DTFT is sampled is the reciprocal of the duration of the input sequence. An inverse DFT (IDFT) is a Fourier series, using the DTFT samples as coefficients of complex sinusoids at the corresponding DTFT frequencies.

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