Session A1 - Theory of the Optical and Dielectric Properties of Materials.
INVITED session, Monday morning, March 03
Ballroom A, Austin Convention Center
Forty plus years ago pseudopotentials began as a very successful empirical plane-wave method designed to fit the optical spectra of semiconductors and the Fermi surfaces of simple metals. Today they are by far the most reliable method for ?first principles? quantum calculations of dielectric, thermal, mechanical, and other fundamental properties of ?everything?, including transition metal alloys and hydrogen bonds. In so doing, they have replaced all the ?exact? mixed basis methods for solving Schrodinger?s equation that were originally deemed to be most appropriate. Today there are more than 25,000 papers describing successful, realistic (not parameterized toy model) electronic structure calculations using pseudopotentials. Why did this happen? How did it happen? This talk will answer these questions, and will discuss the implications of the answers for theories of complex, little understood emergent sciences, such as high temperature superconductivity.