Sparse Matrices in Self-Consistent Field Methods

Sparse Matrices in Self-Consistent Field Methods

This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. T...

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Bibliographic Details
Main Author: Rubensson, Emanuel
Format: Others
Language:English
Published: KTH, Teoretisk kemi (stängd 20110512) 2006
Subjects:
sparse matrix
self-consistent field
Hartree-Fock
Density Functional Theory
Density Matrix Purification
Theoretical Chemistry
Teoretisk kemi
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4219
http://nbn-resolving.de/urn:isbn:978-91-7178-534-3
http://nbn-resolving.de/urn:isbn:91-7178-534-5

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4219
http://nbn-resolving.de/urn:isbn:978-91-7178-534-3
http://nbn-resolving.de/urn:isbn:91-7178-534-5

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