## Masters Course in Theoretical Chemistry

## University of Iceland

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

### Students

Students in fall 2005:
- 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)

Students in fall 2004:
- 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)

Students in fall 2002:
- 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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