Tuesday, May 12, 2009, 1:30 pm — Bldg. 735 - Conf Rm B
I shall discuss crystal structure prediction, a major unsolved problem and the powerful evolutionary methodology USPEX designed to deal with it. This method provides, with high reliability and efficiency and given just the chemical composition and pressure/temperature conditions, the ground state and a number of competitive metastable structures. Recently developed theoretical framework for analyzing energy landscapes of solids gives tools that greatly enhance structure prediction, and enables additional insight into the chemistry of materials. Latest methodological developments and applications to the study of matter under high pressure will be discussed.
Hosted by: Mark Hybertsen
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