Natural Orbitals - From Classical Concepts to Modern Developments

Join a CQT Colloquium lecture presented by Jerzy Ciosłowski from the University of Szczecin exploring the evolution and significance of natural orbitals (NOs) in quantum mechanics. Discover how these fundamental concepts, introduced in 1955, have become essential tools for computing and interpreting electronic and nuclear wavefunctions. Learn about recent breakthroughs in understanding NO properties, particularly through high-order off-diagonal cusp conditions for reduced density matrices of Coulombic species. Explore surprising universalities among NOs across different systems and understand how these developments provide rigorous estimates for truncation errors in quantum-chemical calculations using finite-sized basis sets.