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The University of Southampton

Computational challenges in wavefunction-based electronic structure theory Seminar

27 April 2012
Building 34, room 3001

For more information regarding this seminar, please email Chris_Kriton Skylaris at .

Event details

Molecular electronic structure theory, apart from providing a range of unbeatably useful tools for chemistry, offers a rich diversity of theoretical, numerical and computational challenges.

Representative examples include diagonalization of very large, dense matrices; and solution of sets of thousands of coupled, non-linear equations. In this talk I'll introduce two of the key theories in this area: the familiar Hartree-Fock approach, and the coupled-cluster approach to post-Hartree-Fock treatment of electron correlation. Then I'll explain how the efficiency of both types of method can be improved through carefully designed approximations and algorithms. Finally I'll summarise my views on the main challenges in this area.

Speaker information

Professor Fred Manby, University of Bristol. Professor of Theoretical Chemistry

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