Thermodynamic limit of crystal defects with finite temperature tight binding

DOI10.1007/s00205-018-1256-yzbMath1412.35279arXiv1607.06850OpenAlexW2964294860WikidataQ129845815 ScholiaQ129845815MaRDI QIDQ1783964

Huajie Chen, Christoph Ortner, Jian-feng Lu

Publication date: 21 September 2018

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

Full work available at URL: https://arxiv.org/abs/1607.06850

zbMATH Keywords

canonical ensemblegrand-canonical ensembleBorn-Oppenheimer approximationcrystal defectsFermi-level

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Molecular physics (81V55)

Related Items (13)

Body-ordered approximations of atomic properties ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ Screening in the finite-temperature reduced Hartree-Fock model ⋮ QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018 ⋮ Adaptive QM/MM coupling for crystalline defects ⋮ Locality of interatomic interactions in self-consistent tight binding models ⋮ Thermodynamic limit of crystal defects with finite temperature tight binding ⋮ Point defects in tight binding models for insulators ⋮ Geometry equilibration of crystalline defects in quantum and atomistic descriptions ⋮ Locality of interatomic forces in tight binding models for insulators ⋮ A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

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