Masters Course in Theoretical Chemistry

Masters Course in Theoretical Chemistry

University of Iceland

Teacher: Hannes Jónsson
Lectures: Mondays 11:00-12:45 in room 243 in VR-II
Individual weakly discussions by appointment

Students

Jón Bergman Marónsson, masters student at the Univ. of Iceland (jbm-at-hi.is)
Kristján Alexandersson, Ph.D. student at the Univ. of Oxford (kristal-at-theochem.org)

Edda Sif Aradóttir, masters student at the Univ. of Iceland (esa-at-hi.is)
Egill Skúlason, masters student at the Univ. of Iceland (egillsk-at-hi.is)
Anders Ebro Christensen, exchange student from The Technical University of Denmark (anders-at-ebro.dk)

Finnbogi Óskarsson, masters student at the Univ. of Iceland (finnboo-at-hi.is)
Árni Sigurður Ingason, masters student at the Univ. of Iceland (asi-at-hi.is)
Ingvar Hlynsson, masters student at the Univ. of Iceland
Gabriel Camargo, masters student at the Univ. of Iceland (luiz-at-hi.is)

Lecture Notes

Numerical Evaluation of Wavefunctions Using Finite Differences pdf file
Many Electron Systems pdf file
The Hartree-Fock Approximation and Beyond pdf file

Other reading material

Brief review on DFT by Kohn, Becke and Parr pdf file
Review on DFT by Kohn, his Nobel lecture pdf file
Original papers by Kohn et al. on DFT and LDA, pdf file and pdf file
Review article on plane wave based DFT calculations by Payne et al pdf file
Kieron Burke's on-line book 'The ABC of DFT' web site

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Final exam presentations, December 2004:

Monday Dec. 13. at 13:30-16:30.

Reports from individual projects:

Calculation of bound states using piece vice constant approximation pdf file
Calculation of bound states using expansion in Gaussian basis functions pdf file
Calculation of bound states using plane wave expansion pdf file

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