An Adaptive Multiscale Approach for Electronic Structure Methods (Q4643816)

scientific article; zbMATH DE number 6875741

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English	An Adaptive Multiscale Approach for Electronic Structure Methods	scientific article; zbMATH DE number 6875741

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An Adaptive Multiscale Approach for Electronic Structure Methods (English)

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author

Sambasiva Rao Chinnamsetty

Multiscale Modeling & Simulation

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publication date

29 May 2018

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full work available at URL

https://arxiv.org/abs/1611.05129

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zbMATH Keywords

electronic Schrödinger equation for molecules

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numerical treatment

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describes a project that uses

MaRDI publication profile

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cites work

Semiclassical limit of quantum dynamics with rough potentials and well‐posedness of transport equations with measure initial data

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Computational chemistry from the perspective of numerical analysis

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Sparse grids

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A proof of convergence for the combination technique for the Laplace equation using tools of symbolic computation.

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Molecular simulation and related topics: some open mathematical problems

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Q4664485

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The multiconfiguration equations for atoms and molecules: charge quantization and existence of solutions

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Numerical integration using sparse grids

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Dimension-adaptive tensor-product quadrature

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Sparse grids for the Schrödinger equation

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A Bond Order Dissection ANOVA Approach for Efficient Electronic Structure Calculations

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On the Convergence of the Combination Technique

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Q5297912

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The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces

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From quantum to classical molecular dynamics: Reduced models and numerical analysis.

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Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: Application to random elliptic PDEs

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Analysis of the projected coupled cluster method in electronic structure calculation

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Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory

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Regularity and approximability of electronic wave functions

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Regularity, Complexity, and Approximability of Electronic Wavefunctions

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Wavelet approximation in weighted Sobolev spaces of mixed order with applications to the electronic Schrödinger equation

An Adaptive Multiscale Approach for Electronic Structure Methods (Q4643816)

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Mathematics(1 entry)