| dc.date.accessioned |
2013-01-25T07:55:50Z |
und |
| dc.date.accessioned |
2017-10-24T12:19:18Z |
|
| dc.date.available |
2013-01-25T07:55:50Z |
und |
| dc.date.available |
2017-10-24T12:19:18Z |
|
| dc.date.issued |
2013-01-25T07:55:50Z |
|
| dc.identifier.uri |
http://radr.hulib.helsinki.fi/handle/10138.1/2304 |
und |
| dc.identifier.uri |
http://hdl.handle.net/10138.1/2304 |
|
| dc.title |
Three-dimensional Numerical Calculations of Electronic Structure Integrals |
en |
| ethesis.department.URI |
http://data.hulib.helsinki.fi/id/c2dd677c-da9c-4011-94b0-27b1585ac1cb |
|
| ethesis.department |
Kemiska institutionen |
sv |
| ethesis.department |
Department of Chemistry |
en |
| ethesis.department |
Kemian laitos |
fi |
| ethesis.faculty |
Matematisk-naturvetenskapliga fakulteten |
sv |
| ethesis.faculty |
Matemaattis-luonnontieteellinen tiedekunta |
fi |
| ethesis.faculty |
Faculty of Science |
en |
| ethesis.faculty.URI |
http://data.hulib.helsinki.fi/id/8d59209f-6614-4edd-9744-1ebdaf1d13ca |
|
| ethesis.university.URI |
http://data.hulib.helsinki.fi/id/50ae46d8-7ba9-4821-877c-c994c78b0d97 |
|
| ethesis.university |
Helsingfors universitet |
sv |
| ethesis.university |
University of Helsinki |
en |
| ethesis.university |
Helsingin yliopisto |
fi |
| dct.creator |
Du, Dou |
|
| dct.issued |
2013 |
|
| dct.language.ISO639-2 |
eng |
|
| dct.abstract |
The theory and implementation of different Hartree-Fock SCF methods have been discussed in this thesis. Methods to solve the Hartree-Fock equations for large molecules have also been discussed. For instance, the ideas behind the direct SCF, semi-direct SCF and density-matrix based SCF have been presented. The traditional Hartree-Fock SCF method has been coded and used for solving the Hartree-Fock equations for test cases. Numerical finite-element methods to calculate one and two-electron interaction integrals are also described. A finite-element based method to calculate kinetic energy integrals have been developed and implemented in a computer program using the Fortran 2003 language. The correctness and accuracy of the calculated integrals were checked by solving the Schrödinger and the Hartree-Fock equations for the three-dimensional harmonic oscillator and hydrogen molecule, respectively. |
en |
| dct.language |
en |
|
| ethesis.language.URI |
http://data.hulib.helsinki.fi/id/languages/eng |
|
| ethesis.language |
English |
en |
| ethesis.language |
englanti |
fi |
| ethesis.language |
engelska |
sv |
| ethesis.thesistype |
pro gradu-avhandlingar |
sv |
| ethesis.thesistype |
pro gradu -tutkielmat |
fi |
| ethesis.thesistype |
master's thesis |
en |
| ethesis.thesistype.URI |
http://data.hulib.helsinki.fi/id/thesistypes/mastersthesis |
|
| ethesis.degreeprogram |
Modeling Molecules and Nanosystems (MoMoNano) |
en |
| dct.identifier.urn |
URN:NBN:fi-fe2017112252202 |
|
| dc.type.dcmitype |
Text |
|
