arXiv subjects

Éric Cancès

Publications and source records attributed to Éric Cancès.

8 recordsLinked to original sources

arXiv2026

Kohn-Sham models for encapsulated two-dimensional materials

We study Kohn-Sham Density Functional Theory (DFT) models describing the electronic structure of two-dimensional materials placed in a three-dimensional environment, encapsulated between two parallel conducting electrodes. In this geometry, the Dirichlet boundary conditions at the electrodes screen the Coulomb interaction, which becomes effectively short-ranged, of Yukawa type. We prove that some nonlinear Kohn-Sham DFT models are well-posed in this setting, both for periodic materials (such as graphene) and for quasi-periodic materials (such as twisted bilayer graphene and other moiré materials for generic incommensurate twist angles).

math-ph↗

arXiv2026

Geometric Time-Dependent Density Functional Theory

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.

cond-mat.mtrl-sci↗

arXiv2025

Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals

In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock (rHF) model, as well as the Kohn-Sham model with exact exchange-density functional (which is unfortunately not explicit and therefore not usable in practice). We then decompose the obtained bounds into two parts, one depending on the chosen discretization and one depending on the number of iterations performed in the self-consistent algorithm used to solve the nonlinear eigenvalue problem, paving the way for adaptive refinement strategies. The accuracy of the bounds is demonstrated on a series of test cases, including a Silicon crystal and an Hydrogen Fluoride molecule simulated with the rHF model and discretized with planewaves. We also show that, although not anymore guaranteed, the error bounds remain very accurate for a Silicon crystal simulated with the Kohn-Sham model using nonconvex exchangecorrelation functionals of practical interest.

math.NA↗

arXiv2024

A mathematical analysis of IPT-DMFT

We provide a mathematical analysis of the Dynamical Mean-Field Theory, a celebrated representative of a class of approximations in quantum mechanics known as embedding methods. We start by a pedagogical and self-contained mathematical formulation of the Dynamical Mean-Field Theory equations for the finite Hubbard model. After recalling the definition and properties of one-body time-ordered Green's functions and self-energies, and the mathematical structure of the Hubbard and Anderson impurity models, we describe a specific impurity solver, namely the Iterated Perturbation Theory solver, which can be conveniently formulated using Matsubara's Green's functions. Within this framework, we prove under certain assumptions that the Dynamical Mean-Field Theory equations admit a solution for any set of physical parameters. Moreover, we establish some properties of the solution(s).

math-ph↗

arXiv2021

Second-order homogenization of periodic Schrödinger operators with highly oscillating potentials

We consider the homogenization at second-order in $\varepsilon$ of $\mathbb{L}$-periodic Schrödinger operators with rapidly oscillating potentials of the form $H^\varepsilon =-Δ+ \varepsilon^{-1} v(x,\varepsilon^{-1}x ) + W(x)$ on $L^2(\mathbb{R}^d)$, where $\mathbb{L}$ is a Bravais lattice of $\mathbb{R}^d$, $v$ is $(\mathbb{L} \times \mathbb{L})$-periodic, $W$ is $\mathbb{L}$-periodic, and $\varepsilon \in \mathbb{N}^{-1}$. We treat both the linear equation with fixed right-hand side and the eigenvalue problem, as well as the case of physical observables such as the integrated density of states. We illustrate numerically that these corrections to the homogenized solution can significantly improve the first-order ones, even when $\varepsilon$ is not small.

math-ph↗

arXiv2020

Van der Waals interactions between two hydrogen atoms: The next orders

We extend a method (E. Cancès and L.R. Scott, SIAM J. Math. Anal., 50, 2018, 381--410) to compute more terms in the asymptotic expansion of the van der Waals attraction between two hydrogen atoms. These terms are obtained by solving a set of modified Slater-Kirkwood partial differential equations. The accuracy of the method is demonstrated by numerical simulations and comparison with other methods from the literature. It is also shown that the scattering states of the hydrogen atom, that are the states associated with the continuous spectrum of the Hamiltonian, have a major contribution to the C$_6$ coefficient of the van der Waals expansion.

math-ph↗

arXiv2019

A reduced Hartree-Fock model of slice-like defects in the Fermi sea

Studying the electronic structure of defects in materials is an important subject in condensed matter physics. From a mathematical point of view, nonlinear mean-field models of localized defects in insulators are well understood. We present here a mean-field model to study a particular instance of extended defects in metals. These extended defects typically correspond to taking out a slab of finite width in the three-dimensional homogeneous electron gas. We work in the framework of the reduced Hartree-Fock model with either Yukawa or Coulomb interactions. Using techniques developed in~[Frank2011, Frank2013] to study local perturbations of the free-electron gas, we show that our model admits minimizers, and that Yukawa ground state energies and density matrices converge to ground state Coulomb energies and density matrices as the Yukawa parameter tends to zero. We moreover present numerical simulations where we observe Friedel oscillations in the total electronic density.

math-ph↗

arXiv2017

Robust determination of maximally-localized Wannier functions

We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike popular schemes based on the projection method. We discuss how the projection method can fail on fine grids when the initial guesses are too far from MLWFs. We demonstrate that our algorithm is able to find localized Wannier functions through tests on two-dimensional systems, simplified models of semiconductors, and realistic DFT systems by interfacing with the Wannier90 code. We also test our algorithm on the Haldane and Kane-Mele models to examine how it fails in the presence of topological obstructions.

cond-mat.mtrl-sci↗