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SUMMARY:Physics\, Chemistry\,Materials Science and Biology from the Schrod
 inger Equation - Professor Mike Payne FRS\, Head of Theory of Condensed Ma
 tter Group\, Department of Physics
DTSTART:20131014T170000Z
DTEND:20131014T180000Z
UID:TALK46590@talks.cam.ac.uk
CONTACT:Beverley Larner
DESCRIPTION:It was claimed that quantum mechanics could predict every prop
 erty of any molecule or material - essentially that quantum mechanics expl
 ained the whole of physics\, chemistry\, materials science and biology –
  long before this claim could be tested. While there were the great early 
 triumphs of quantum mechanics\, such as the prediction of the energy level
 s of the hydrogen atom\, the explanation of the covalent bond and the desc
 ription of the lifetimes of radioactive nuclei\, all these quantitative pr
 edictions were\, effectively\, for systems that consisted of a single part
 icle. It is actually a formidable challenge to solve the equations of quan
 tum mechanics for many interacting or entangled particles and it was 50 ye
 ars before quantitative descriptions of many electron systems became feasi
 ble. Indeed\, these first calculations were restricted to atoms or small m
 olecules that contained only 2 or 3 electrons or to crystalline materials 
 that contained only 1 or 2 atoms in the basic crystal unit cell.\n\nOver t
 he last 30 years the combination of more powerful computers combined with 
 better theoretical and numerical methods has brought us to the point where
  we can routinely compute a vast range of properties of molecules and mate
 rials. For instance we can now determine the most stable crystal structure
  for a particular combination of atoms even when this is not known experim
 entally. In addition\, we can calculate vibrational frequencies\, activati
 on energies of chemical reactions\, surface energies and many more propert
 ies for systems containing hundreds of atoms\, or more.\n\nIn this lecture
  I will briefly introduce quantum mechanics as the ultimate one-parameter 
 theory and I will outline the mathematical challenges of solving the resul
 ting equations. I will describe density functional theory\, which is a ref
 ormulation of quantum mechanics that vastly reduces its computational comp
 lexity and has allowed predictive quantum mechanical simulations to become
  routinely possible. Finally\, I will present applications of this simulat
 ion methodology selected from a range of scientific disciplines.
LOCATION:Bristol-Myers-Squibb Lecture theatre\, Department of Chemistry
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