Screening in the finite-temperature reduced Hartree-Fock model
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In this paper, the authors prove the existence of the reduced Hartree-Fock equations at finite temperature for a periodic crystal with a small defect, and show total screening of the defect charge by the electrons.Abstract:
We prove the existence of solutions of the reduced Hartree-Fock equations at finite temperature for a periodic crystal with a small defect, and show total screening of the defect charge by the electrons. We also show the convergence of the damped self-consistent field iteration using Kerker preconditioning to remove charge sloshing. As a crucial step of the proof, we define and study the properties of the dielectric operator.read more
Citations
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Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
Michael F. Herbst,Antoine Levitt +1 more
TL;DR: A new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory is proposed, inexpensive and able to cure the long-range charge sloshing known to hamper convergence in large, inhomogeneous systems such as clusters and surfaces.
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On Derivation of the Poisson-Boltzmann Equation
Ilias,Chenn,Israel Michael Sigal +2 more
TL;DR: In this paper, the authors derived the nanoscopic linearized Poisson Boltzmann equation for the electrostatic potential associated with the electron density, starting from the microscopic reduced Hartree-Fock equation.
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Body-Ordered Approximations of Atomic Properties
TL;DR: In this article , it was shown that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion, and that the resulting bodyorder expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at finite Fermi-temperature as well as for insulators at zero-Fermi temperature.
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A robust and efficient line search for self-consistent field iterations
TL;DR: In this paper , the authors proposed an adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step.
Posted Content
On the Reduced Hartree-Fock Equation with Anderson Type Background Charge Distribution
Ilias Chenn,Shiwen Zhang +1 more
TL;DR: In this paper, the reduced Hartree-Fock equation (REHF) with an Anderson type background charge distribution has an unique stationary solution by explicitly computing a screening mass at positive temperature.
References
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Book
Iterative Methods for Sparse Linear Systems
TL;DR: This chapter discusses methods related to the normal equations of linear algebra, and some of the techniques used in this chapter were derived from previous chapters of this book.
Book
Trace ideals and their applications
TL;DR: In this paper, Calkin's theory of operator ideals and symmetrically normed ideals convergence theorems for trace, determinant, and Lidskii's theorem are discussed.
Journal ArticleDOI
Quantum Theory of the Dielectric Constant in Real Solids
TL;DR: In this paper, an explicit expression for the dielectric constant tensor, neglecting local-field effects, was derived within the framework of the band theory, and a formalism for calculating the local field corrections was developed in detail for the case of a cubic insulating solid.
Book
Analysis of Operators
Michael C. Reed,Barry Simon +1 more
TL;DR: This revision will make this book mroe attractive as a textbook in functional analysis and reinforce its well-established use as a course book in mathemtical physics.
Journal ArticleDOI
Dielectric Constant with Local Field Effects Included
TL;DR: In this article, the authors used the self-consistent field method to obtain the macroscopic longitudinal dielectric constant that includes local field effects for nonlocalized electrons.
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