The Forum — Questions

Abstract

Participants (and others who had expressed an interest) were invited to submit questions for discussion at the Forum prior to the meeting. The questions received were distributed by e-mail to all participants (and to others who had expressed an interest) two weeks before the meeting. The questions received were as follows:-

• 1 Everything is a unique functional of the density - but what density, the actual density or the model density ? And how are the two related ? R. McWeeny

• 2 What is the best approximate correlation potential with a Krieger-Lee-Iafrate (KLI) exchange potential ? A Nagy

• 3 I’ve always wanted to know how one might use a density functional approach to do a molecular calculation while allowing the nuclei to move freely. Specifically, suppose that one repeated Kolos and Wolniewicz’s calculation on H2 but used a density functional the¬ory approach. How precisely would one do it ? B T Sutcliffe

• 4 Can one prove the existence of the demonstrated local relation between the electron density and the electronic kinetic and poten¬tial energy densities, all quantities being determined by the one-electron density matrix ? R F W Bader