| Fracture is a fundamentally multi-scale process involving bond breaking which cascades to bulk phenomena. Connecting this quantum process to known engineering phenomena is limited by the quality of quantum theory and availability of appropriate experimental observables. New theory is developed to provide a correlated orbital framework which extends the concept of density functional theory to include exact kinetic energy and exact exchange, leaving electron correlation as the only unknown. Improved versions of second-order many-body perturbation theory are presented as an ab initio approach to quantum material science. |
