BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Electronic-structure challenges in biomimetic catalysis - Prof Nic
 ola Marzari\, Department of Materials Science and Engineering\, MIT
DTSTART:20060504T131500Z
DTEND:20060504T141500Z
UID:TALK4850@talks.cam.ac.uk
CONTACT:Duncan Simpson
DESCRIPTION:Density-functional theory has become the widely-used and widel
 y-abused standard \nmodel of condensed matter theory. I will abuse it a bi
 t more\, while discussing \nshortcomings and solutions to some of the diff
 icult problems that arise when \naddressing complex catalytic reactions. T
 hese challenges include the correct \ndescription of electron-transfer pro
 cesses\, and of complex potential energy \nsurfaces of different multiplic
 ities. I will also attempt to persuade the \nmore benevolent members in th
 e audience that density-functional theory is a \nformally-correct and quan
 titative approach to calculate excitation energies with \n10 meV precision
 \, and will highlight the importance of Hubbard Hamiltonians when \nstudyi
 ng the chemistry of a single electron.\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
END:VEVENT
END:VCALENDAR