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Density matrix methods in linear scaling electronic structure theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Theoretical Division, Los Alamos National Laboratory, Los Alamos, 87545, NM, United States.
2011 (English)In: Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications, Springer Nature , 2011, p. 439-473Chapter in book (Refereed)
Abstract [en]

We review some recursive Fermi operator expansion techniques for the calculation of the density matrix and its response to perturbations in tight-binding, Hartree-Fock, or density functional theory, at zero or finite electronic temperatures. Thanks to the recursive formulation, the expansion order increases exponentially with the number of iterations and the computational cost scales only linearly with the system size for sufficiently large sparse matrix representations. The methods are illustrated using simple models that are suitable for small numerical experiments.

Place, publisher, year, edition, pages
Springer Nature , 2011. p. 439-473
Series
Challenges and Advances in Computational Chemistry and Physics, ISSN 2542-4491, E-ISSN 2542-4483
Keywords [en]
Density functional theory, Density matrix, Eigenvalue problem, Electronic structure theory, Linear scaling
National Category
Theoretical Chemistry Mathematics
Identifiers
URN: urn:nbn:se:kth:diva-308786DOI: 10.1007/978-90-481-2853-2_16Scopus ID: 2-s2.0-82555170123OAI: oai:DiVA.org:kth-308786DiVA, id: diva2:1637261
Note

QC 20220212

Available from: 2022-02-12 Created: 2022-02-12 Last updated: 2022-11-30Bibliographically approved

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Niklasson, Anders

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