The interdisciplinary center of numerical simulation of the Christian-Albrechts-University of Kiel in cooperation with the GAMM Committee Efficient numerical methods for pdes organises the workshop
2nd Scientific Computing Seminar
Approximation in High Dimensions and the Electronic Schrödinger Equation
Christian-Albrechts-University of Kiel, Germany
June 29th to July 1st, 2006.
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| 9.00 - 10.00 |
Peter R. Taylor (Warwick, United Kingdom): Molecular properties and response theory | |
Friday |
The calculation of molecular properties plays an important role in allowing compar isons between theoretical models and experiment. Although the calculation of prop erties seems simple enough if the exact wave function is known, in practice the use of approximate wave functions creates a number of complications. In addition, many properties involve time-dependent phenomena, but most calculations are done in a time-independent framework. We will review, in rather broad terms, the identification of molecular properties with derivatives of the energy and with the response of the molecule to various perturbations. We will discuss some of the issues that arise in calculating properties from approximate wave functions, and from methods that do not give an explicit wave function at all. We will show that response theory provides a unified framework for both time-independent and time-dependent property calculations, giving some examples for different quantum- chemical models. | |
