The dielectric permittivity of crystals in the reduced Hartree-Fock approximation

DOI10.1007/S00205-009-0275-0MaRDI QIDQ993330zbMATHOpenAlexFDO

Authors M. Lewin, É. Cancès

Publication date 10 September 2010

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

Full work available at URL https://arxiv.org/abs/0903.1944

zbMATH Keywords

Poisson equationHilbert-Schmidt operatorHartree-Fock modelsemiconducting crystals

Mathematics Subject Classification ID

Electro- and magnetostatics (78A30) NLS equations (nonlinear Schrödinger equations) (35Q55) Applications of operator theory in the physical sciences (47N50) Electromagnetic interaction; quantum electrodynamics (81V10) Statistical mechanics of crystals (82D25) Statistical mechanics of semiconductors (82D37)

Abstract: In a recent article (Canc`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating or semiconducting crystals in the presence of local defects. In this so-called reduced Hartree-Fock model, the ground state electronic density matrix is decomposed as $gamma=gamm{a}_{mper}^0+Q_{u,epsilo{n}_{mF}}$, where $gamm{a}_{mper}^0$ is the ground state density matrix of the host crystal and $Q_{u,epsilo{n}_{mF}}$ the modification of the electronic density matrix generated by a modification $u$ of the nuclear charge of the host crystal, the Fermi level $epsilo{n}_{mF}$ being kept fixed. The purpose of the present article is twofold. First, we study more in details the mathematical properties of the density matrix $Q_{u,epsilo{n}_{mF}}$ (which is known to be a self-adjoint Hilbert-Schmidt operator on $L^2(R^3)$). We show in particular that if $in{t}_{R{R}^3}ueq0$, $Q_{u,epsilo{n}_{mF}}$ is not trace-class. Moreover, the associated density of charge is not in $L^1(R^3)$ if the crystal exhibits anisotropic dielectric properties. These results are obtained by analyzing, for a small defect $u$, the linear and nonlinear terms of the resolvent expansion of $Q_{u,epsilo{n}_{mF}}$. Second, we show that, after an appropriate rescaling, the potential generated by the microscopic total charge (nuclear plus electronic contributions) of the crystal in the presence of the defect, converges to a homogenized electrostatic potential solution to a Poisson equation involving the macroscopic dielectric permittivity of the crystal. This provides an alternative (and rigorous) derivation of the Adler-Wiser formula.

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Cites work

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• The mean-field approximation in quantum electrodynamics: The no-photon case
• Triviality of Bloch and Bloch-Dirac bundles

Cited in

(23)

• Construction of real-valued localized composite Wannier functions for insulators
• The microscopic origin of the macroscopic dielectric permittivity of crystals: A mathematical viewpoint
• On the modeling of interactions between polarons in quantum cristals
• Numerical methods for Kohn–Sham density functional theory
• Screening in the finite-temperature reduced Hartree-Fock model
• On derivation of the Poisson-Boltzmann equation
• Numerical stability and efficiency of response property calculations in density functional theory
• Thermodynamic limit of crystal defects with finite temperature tight binding
• Mathematical modeling of point defects in materials science
• Ground state properties of graphene in Hartree-Fock theory
• A mathematical formulation of the random phase approximation for crystals
• Locality of the Thomas-Fermi-von Weizsäcker equations
• The reduced Hartree-Fock model for short-range quantum crystals with nonlocal defects
• A reduced Hartree-Fock model of slice-like defects in the Fermi sea
• Local defects are always neutral in the Thomas-Fermi-von Weiszäcker theory of crystals
• Polarized inelastic electromagnetic processes in crystals with allowance for a new real distribution of nucleus charges and atomic electrons
• QM/MM methods for crystalline defects. I: Locality of the tight binding model
• Effective Maxwell equations from time-dependent density functional theory
• The Kohn-Sham equation for deformed crystals
• Renormalization and asymptotic expansion of Dirac's polarized vacuum
• Mathematical theory of solids: from quantum mechanics to continuum models
• On the crystal ground state in the Schrödinger-Poisson model
• The reduced Hartree-Fock model with self-generated magnetic fields

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