Bookcover of Sparse Grids for the Electronic Schrödinger Equation
Booktitle:

Sparse Grids for the Electronic Schrödinger Equation

Construction and Application of Sparse Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for Schrödinger's Equation

Südwestdeutscher Verlag für Hochschulschriften (2010-03-26 )

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ISBN-13:

978-3-8381-1578-8

ISBN-10:
3838115783
EAN:
9783838115788
Book language:
English
Blurb/Shorttext:
The successful numerical treatment of the electronic Schrödinger equation provides an effective predictive tool for new insights in several research areas like chemistry, biochemistry, molecular physics, material science and nanotechnology. However, any numerical solution of the electronic Schrödinger equation using conventional linear discretization schemes is not feasible due to its high dimensionality. Therefore, typically nonlinear model approximations like Hartree-Fock, coupled cluster or density functional theory are used. In this work we construct, study and apply novel sparse tensor product multiscale many-particle spaces with finite-order weights for the electronic Schödinger equation. This new variant of sparse grids combines the favorable properties of efficient Gaussian type orbitals basis sets and adaptive tensor product multiscale bases, which provide guaranteed convergence rates. In particular, the introduced formulation of the underlying particle-wise subspace splitting includes several decomposition schemes well known in different research fields. With the implementation of our approach, small atoms and molecules can be treated at very high accuracy.
Publishing house:
Südwestdeutscher Verlag für Hochschulschriften
Website:
https://www.svh-verlag.de
By (author) :
Jan Hamaekers
Number of pages:
172
Published on:
2010-03-26
Stock:
Available
Category:
General Natural Sciences
Price:
79.90 €
Keywords:
Schrodinger Equation, numerical approximation, sparse grid method, finite-order weights, Schrödinger equation

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