Houston, TX 77005
4:00 p.m. Wednesday, Oct. 30, 2013
On Campus | Alumni
Computing the ground-state energy of N interacting electrons with complexity reduced significantly below that of the many-body wave function has been a major goal of chemistry and condensed matter physics since the early days of quantum mechanics. In this talk I will present a new energy functional with fundamental variables the natural spin orbitals and their joint occupation probabilities in an implied many-body wave function. When a simple approximation for the two-particle density matrix is adopted ground-state properties of correlated electrons can be calculated with algebraic cost. The approach extends significantly the accuracy of current functionals of the one-particle density matrix at a computational cost that scales like Hartree-Fock in the simplest version of the theory.