王大珩讲坛 — On the Theoretical Optimization of Properties
主 讲 人 Michael Springborg 教授
开始时间 2019-05-18 09:30
结束时间 2019-05-18 11:00
During the last few decades, theoretical calculations have become of increasing importance in providing supporting and complementary information to what is provided by experiment. On the one side, such studies can help in the interpretation of experimental results and, on the other side, through such calculations a first screening of systems can be carried through, ultimately allowing for reducing the synthetic work in the lab. In all those cases, the conventional approach is to start with a realistic structure for the system of interest whose stoichiometry is known, subsequently let the system relax to a close structure of a local total-energy minimum, and finally for this calculate the properties of interest.
The situation is different when essentially nothing is known about the structure of the system of interest. This is, e.g., the case for clusters and nanoparticles. For such systems, specialized theoretical methods that aim at identifying the global total-energy minima have to be applied. Another challenge is to identify molecular systems with optimal properties without specifying the stoichiometry.
In the present contribution we shall at first demonstrate how methods based on genetic algorithms can be used in optimizing the structure of nanoparticles. Subsequently, related methods will be used in identifying molecular systems with optimal properties, whereby at first, as a playground system, mixed Ge-Si clusters with optimal properties in solar-energy harvesting shall be identified. Subsequently, modified benzene molecules shall be treated. The purpose of this method, PooMa, is to provide useful information for experiments about interesting systems with predefined properties. It is based on many approximations and is not aimed at providing exact information on any detail. PooMa is developed as a simple, efficient method that does not rely on heavy computations or results from, e.g., high-throughput studies.
Born 18.01.56 in Ajstrup near Aalborg, Denmark.
Danish and German citizen.
January 1980: Graduated engineer (German: Diplomingenieur; Danish: civilingeniør) from the Technical University of Denmark, DK 2800 Lyngby, Denmark.
February 1980 – August 1982: Graduate student in the group of Prof. Jens Peder Dahl, Chemistry Dept. B, Technical University of Denmark, DK 2800 Lyngby, Denmark. Subject of Thesis: `Wigner’s Phase Space Functions; Theory and Applications.’
July 1982: Lic. Techn. (Ph.D.) from the Technical University of Denmark, DK 2800 Lyngby, Denmark.
September 1982 – August 1986: Scientist (BAT) at Max-Planck-Institut für Festkörperforschung, D 70569 Stuttgart, Fed. Rep. Germany, in the group of Prof. Ole Krogh Andersen.
September 1986 – August 1988: Fellow at NORDITA (Nordic Institute for Theoretical Physics), Blegdamsvej 17, DK 2100 Copenhagen Ø, Denmark.
September 1988 – August 1989: Scientist supported by the Danish Natural Science Research Council, jointly at NORDITA and Chemistry Department II, University of Copenhagen, Denmark.
Since October 1988: Consultant at Los Alamos National Laboratory, New Mexico, U.S.A.
September 1989 – September 1991: Scientist (BAT) and …
… October 1991 – April 2000: assistant professor (C1; since October 1995 C2) at Lehrstuhl für Physikalische Chemie I, Fakultät für Chemie, Universität Konstanz, D 78457 Konstanz, Federal Republic of Germany.
July 1994: Habilitation. The title of the habilitations-thesis:
Elektronische Eigenschaften von Quasi-Ein-dimensionalen Materialien', and the fieldtheoretical chemical physics’. The habilitation has involved both the Department of Chemistry and the Department of Physics at the University of Konstanz.
Since May 2000: Full professor (C3) of Physical Chemistry at Universität des Saarlandes, D 66123 Saarbrücken, Federal Republic of Germany.
Since 2010: Guest professor at Tianjin University, China.
1995: Fellowship from Fonds der Chemischen Industrie
2006: Fellow of the American Physical Society
2008: Research Excellence Award of the ICCMSE 2008
2010: Fellow of the Royal Society of Chemistry