An Adaptive Multiscale Approach for Electronic Structure Methods

DOI10.1137/16M1088119zbMath1392.35100arXiv1611.05129OpenAlexW2552146760MaRDI QIDQ4643816

Michael Griebel, Sambasiva Rao Chinnamsetty, Jan Hamaekers

Publication date: 29 May 2018

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1611.05129

zbMATH Keywords

numerical treatmentelectronic Schrödinger equation for molecules

Mathematics Subject Classification ID

Schrödinger operator, Schrödinger equation (35J10) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Numerical methods for partial differential equations, initial value and time-dependent initial-boundary value problems (65M99)

Uses Software

• ONETEP
• AdResS
• MPQC

Cites Work

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• Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: Application to random elliptic PDEs
• Wavelet approximation in weighted Sobolev spaces of mixed order with applications to the electronic Schrödinger equation
• The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces
• Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
• Analysis of the projected coupled cluster method in electronic structure calculation
• From quantum to classical molecular dynamics: Reduced models and numerical analysis.
• Regularity and approximability of electronic wave functions
• Numerical integration using sparse grids
• Dimension-adaptive tensor-product quadrature
• The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions
• A proof of convergence for the combination technique for the Laplace equation using tools of symbolic computation.
• Computational chemistry from the perspective of numerical analysis
• Molecular simulation and related topics: some open mathematical problems
• Semiclassical limit of quantum dynamics with rough potentials and well‐posedness of transport equations with measure initial data
• On the Convergence of the Combination Technique
• A Bond Order Dissection ANOVA Approach for Efficient Electronic Structure Calculations
• Regularity, Complexity, and Approximability of Electronic Wavefunctions
• Sparse grids
• Sparse grids for the Schrödinger equation

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