Fred Manby

Prof. Fred Manby (University of Bristol): "Electron correlation in density functional and coupled cluster theory"
http://www.chm.bris.ac.uk/pt/manby/

Greater Boston Theoretical Chemistry Seminar

Abstract:
Electron correlation is treated very differently in density functional theory and in wavefunction-based methods like coupled-cluster theory. Here I will show that there are some interesting points of connection, illustrated first through a new kind of correlation functional derived from many-body theory using the Unsöld approximation; and second through an intriguing modification of coupled-cluster theory that probes one of the most dogmatically accepted assumptions of electronic structure theory: that one should never contemplate breaking the Pauli principle.