Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle

TD Swinburne and JR Kermode, PHYSICAL REVIEW B, 96, 144102 (2017).

DOI: 10.1103/PhysRevB.96.144102

Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elasticmedium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic nonlocality, a total energy cannot be defined, meaning energy barriers cannot be calculated. We provide a general solution using the principle of virtual work in a modified nudged elastic band algorithm. Our method enables ab initio calculations of the kink formation energy for < 100 > edge dislocations in molybdenum and lattice trapping barriers to brittle fracture in silicon.

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