Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding
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We consider a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite electronic temperature) and nuclei positions relaxed according to the Born--Oppenheimer approximation. We prove that the limit model as the computational domain size grows to infinity is formulated in the grand-canonical ensemble for the electrons. The Fermi-level for the limit model is fixed at a homogeneous crystal level, independent of the defect or electron number in the sequence of finite-domain approximations. We quantify the rates of convergence for the nuclei configuration and for the Fermi-level.
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Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science and other related fields.More specifically, his current research focuses include:Electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis; rare events and sampling techniques.