Distinguished Lectures on Quantum Crystallography and Complementary Fields

Lecture 44: Louis Massa (Hunter College, The City University of New York, USA): "Energy formalism of an X-ray electron density of large biological molecules"

Abstract: N-representability is a crucial concept that ensures a density matrix corresponds to an N-body antisymmetric wave function. This antisymmetry is the theoretical counterpart of the experimental principle of electron indistinguishability. The variational theorem, which is key to X-ray electron density energy calculation, holds only if the density matrices involved are N-representable. For extremely large molecular systems, it becomes beneficial to express the X-ray one-body density matrix in a kernel energy method (KEM) framework. In this work, we present the explicit form of the associated N-representable two-body density matrix and discuss its application in calculating molecular energy.

The lecture is free and open to everyone; these particular  lecture is expected to last ca. 45-50min + up to 15min for Q&A. Just make sure to register.