References$(function(){PrimeFaces.cw("TieredMenu","widget_formSmash_upper_j_idt152",{id:"formSmash:upper:j_idt152",widgetVar:"widget_formSmash_upper_j_idt152",autoDisplay:true,overlay:true,my:"left top",at:"left bottom",trigger:"formSmash:upper:referencesLink",triggerEvent:"click"});}); $(function(){PrimeFaces.cw("OverlayPanel","widget_formSmash_upper_j_idt153_j_idt156",{id:"formSmash:upper:j_idt153:j_idt156",widgetVar:"widget_formSmash_upper_j_idt153_j_idt156",target:"formSmash:upper:j_idt153:permLink",showEffect:"blind",hideEffect:"fade",my:"right top",at:"right bottom",showCloseIcon:true});});

Quantum Chemistry for Large SystemsPrimeFaces.cw("AccordionPanel","widget_formSmash_some",{id:"formSmash:some",widgetVar:"widget_formSmash_some",multiple:true}); PrimeFaces.cw("AccordionPanel","widget_formSmash_all",{id:"formSmash:all",widgetVar:"widget_formSmash_all",multiple:true});
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PrimeFaces.cw("AccordionPanel","widget_formSmash_responsibleOrgs",{id:"formSmash:responsibleOrgs",widgetVar:"widget_formSmash_responsibleOrgs",multiple:true}); 2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
##### Abstract [en]

##### Place, publisher, year, edition, pages

Stockholm: KTH , 2007. , xi, 56 p.
##### Series

Trita-BIO-Report, ISSN 1654-2312 ; 2007:13
##### Keyword [en]

quantum chemistry, fast multipole method, density matrix purification, sparse matrices
##### National Category

Theoretical Chemistry
##### Identifiers

URN: urn:nbn:se:kth:diva-4561ISBN: 978-91-7178-797-2OAI: oai:DiVA.org:kth-4561DiVA: diva2:12865
##### Public defence

2007-12-12, FA32, Albanova, Roslagstullsbacken 21, 106 91 Stockholm, 13:00
##### Opponent

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##### Supervisors

PrimeFaces.cw("AccordionPanel","widget_formSmash_j_idt461",{id:"formSmash:j_idt461",widgetVar:"widget_formSmash_j_idt461",multiple:true});
#####

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##### Note

QC 20100817Available from: 2007-12-04 Created: 2007-12-04 Last updated: 2010-08-17Bibliographically approved
##### List of papers

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.

1. Efficient implementation of the fast multipole method$(function(){PrimeFaces.cw("OverlayPanel","overlay11439",{id:"formSmash:j_idt503:0:j_idt507",widgetVar:"overlay11439",target:"formSmash:j_idt503:0:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

2. A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations$(function(){PrimeFaces.cw("OverlayPanel","overlay334330",{id:"formSmash:j_idt503:1:j_idt507",widgetVar:"overlay334330",target:"formSmash:j_idt503:1:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

3. Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons$(function(){PrimeFaces.cw("OverlayPanel","overlay12857",{id:"formSmash:j_idt503:2:j_idt507",widgetVar:"overlay12857",target:"formSmash:j_idt503:2:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

4. A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution$(function(){PrimeFaces.cw("OverlayPanel","overlay12858",{id:"formSmash:j_idt503:3:j_idt507",widgetVar:"overlay12858",target:"formSmash:j_idt503:3:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

5. Basis set dependence of solute-solvent interaction energy of benzene in water: a HF/DFT study$(function(){PrimeFaces.cw("OverlayPanel","overlay12859",{id:"formSmash:j_idt503:4:j_idt507",widgetVar:"overlay12859",target:"formSmash:j_idt503:4:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

6. Rotations of occupied invariant subspaces in self-consistent field calculations$(function(){PrimeFaces.cw("OverlayPanel","overlay332182",{id:"formSmash:j_idt503:5:j_idt507",widgetVar:"overlay332182",target:"formSmash:j_idt503:5:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

7. Estimation of errors in Coulomb and exchange matrix construction$(function(){PrimeFaces.cw("OverlayPanel","overlay12862",{id:"formSmash:j_idt503:6:j_idt507",widgetVar:"overlay12862",target:"formSmash:j_idt503:6:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

8. Density matrix purification with rigorous error control$(function(){PrimeFaces.cw("OverlayPanel","overlay332226",{id:"formSmash:j_idt503:7:j_idt507",widgetVar:"overlay332226",target:"formSmash:j_idt503:7:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

9. Hartree-Fock calculations with linearly scaling memory usage$(function(){PrimeFaces.cw("OverlayPanel","overlay332243",{id:"formSmash:j_idt503:8:j_idt507",widgetVar:"overlay332243",target:"formSmash:j_idt503:8:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

10. Truncation of Small Matrix Elements Based on the Euclidean Norm for Blocked Data Structures$(function(){PrimeFaces.cw("OverlayPanel","overlay336347",{id:"formSmash:j_idt503:9:j_idt507",widgetVar:"overlay336347",target:"formSmash:j_idt503:9:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

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