Quantum Chemistry for Large Systems
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
This thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree-Fock calculations. Density matrix purification, which is a method used to construct the density matrix for a given Fock matrix, is also discussed.
The methods described are not only applicable in the Hartree-Fock case, but also in Kohn-Sham Density Functional Theory calculations, where the Coulomb and exchange matrices are parts of the Kohn-Sham matrix. Screening techniques for reducing the computational complexity of both Coulomb and exchange computations are discussed, including the fast multipole method, used for efficient computation of the Coulomb matrix.
The thesis also discusses how sparsity in the matrices occurring in Hartree-Fock and Kohn-Sham Density Functional Theory calculations can be used to achieve more efficient storage of matrices as well as more efficient operations on them.
Place, publisher, year, edition, pages
Stockholm: KTH , 2007. , xi, 56 p.
Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
quantum chemistry, fast multipole method, density matrix purification, sparse matrices
IdentifiersURN: urn:nbn:se:kth:diva-4561ISBN: 978-91-7178-797-2OAI: oai:DiVA.org:kth-4561DiVA: diva2:12865
2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
Ochsenfeld, Christian, Professor
QC 201008172007-12-042007-12-042010-08-17Bibliographically approved
List of papers