Department of Chemistry
Laboratory for Instruction in Swedish
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Winter School in Theoretical Chemistry 2002

Large Molecules: Linear Scaling and Related Electronic Structure Calculation Methods

December 9th–12th, 2002

VENUE: Department of Chemistry, University of Helsinki,
A.I. Virtanens plats 1, Helsinki, Finland.
LANGUAGE: English

Lecturers

Fred Manby (4 h):

Alexander Nemukhin (1 h):

  • Development and Application of Hybrid Methods for Calculations on Large Systems

Thomas Bondo Pedersen (2h):

Kari Rissanen (4h):

  • Aspects on Supramolecular Chemistry

Ulf Ryde (3h):

Joachim Sauer (4h):

  • QM/MM and QM/QM Hybrid Methods for Large Chemical Systems – the QMPOT Code as an Example
  • Understanding Heterogeneous Catalysts – Acidity and Reactivity of Zeolites
  • DFT on small Transition Metal Species Relevant for Heterogeneous/Enzymatic Catalysis

Gustavo Scuseria (4h):

  • Generalities of Linear Scaling with Gaussian Orbitals, the Coulomb Problem, FMM, Fast Quadratures and Exact Exchange
  • Alternatives to Diagonalization (CEM, Pseudo-diag, CGDMS, Purification), Semiempirical Methods, Some Applications to Giant Fullerenes
  • Linear Scaling Wavefunction Methods: MP2 and Coupled Cluster; Some MP2 Applications to Large Systems
  • Periodic Systems: FMM with PBC, Applications
  • List of Related Publications

Program (version 1.13)

               Monday          Tuesday        Wednesday      Thursday           
                                                                                
09:15-10:00                    Scuseria III    Rissanen III   Sauer III         
10:00-10:30    Welcome         Break           Break          Break             
10:30-11:15    Scuseria I      Scuseria IV     Rissanen IV    Sauer IV          
11:30-12:15    Scuseria II     Ryde I          Ryde III       Manby III         
12:15-13:30    Lunch           Lunch & poster  Lunch & poster Lunch & poster    
13:30-14:15    Pedersen I      Ryde II         Sauer I        Manby IV          
14:15-14:45    Break           Break           Break                            
14:45-15:30    Pedersen II     Rissanen I      Sauer II                         
15:45-16:30    Nemukhin        Rissanen II     Manby I                          
16:30-17:15    Posters                         Manby II                         
17:15-         Posters         FCS-DCC
                               Meeting
                               
                                                                      
Tuesday 17:15: Finnish Chemical Society, Division for Computational Chemistry Section
               Meeting in room CK 119 (Laboratory for Instruction in Swedish)

Additional Info

CONTRIBUTED PAPERS: Any member of the School is welcome to put up a poster on the premises.
PROCEEDINGS: None.
LEVEL: Post-graduate and research, for scientists already involved in computational quantum chemistry. The course is obligatory for PhD-students within the LASKEMO grad school. This year the exam will be replaced by an essay. Some suggested titles can be downloaded here. The course will give 2 credits.
FEES: University students and staff: None.
PARTICIPANTS: participants.pdf
ADMISSION: The participants are requested to register by November 15th, 2002 to the address below.

Dr Juha Vaara

Address: Department of Chemistry,
P.O. Box 55 (A.I. Virtanens plats 1)
FIN-00014 University of Helsinki, Finland
Telephone:+358-9-191 50181
FAX: +358-9-191 50169
e-mail:
MOLPROP:
MOLPROP ATTENDANCE LIST: molprop2002.jpg
Dr Dage Sundholm
Address: Department of Chemistry,
P.O. Box 55 (A.I. Virtanens plats 1)
FIN-00014 University of Helsinki, Finland
Telephone:+358-9-191 50176
FAX: +358-9-191 50169
e-mail:
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Updated 13.03.2005 - 11:14