Multiscale analysis of density functional theory

MaRDI QIDQ5190845zbMATH OpenFDO

Authors Weinan E

Publication date 27 July 2009

zbMATH Keywords

continuum limitdensity functional theorylocalized basismulti-physics modelingmultiscaleoperator compressionQM-continuum methodssublinear scaling algorithms

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Nonlinear elasticity (74B20) Homogenization in equilibrium problems of solid mechanics (74Q05)

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Cited in

(8)

• Pulay forces in density functional theory for periodic and molecular systems
• Electronic structure calculations using self-adaptive multiscale Voronoi basis functions
• A sub-linear scaling algorithm for computing the electronic structure of materials
• A Safari Through Density Functional Theory
• Multiscale Analysis across Atoms/Continuum by a Generalized Particle Dynamics Method
• Multiscale analysis in many-body systems
• Application of multiresolution analyses to electron density maps of small molecules: Critical point representations for molecular superposition
• Numerical analysis of multiple scattering theory for electronic structure calculations

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