Exploring atomistic energy landscapes via bifurcation theory, numerical continuation and deflation techniques

Maciej Buze
Heriot-Watt University
School of Mathematics

In this talk I will present how bifurcation theory, numerical continuation as well as deflation techniques can be used to gain sophisticated insight into atomistic energy landscapes. In particular I will (i) showcase the use of the first two in the context of capturing energy barriers to crack propagation, (ii) outline, as a proof-of-concept, how deflation techniques, developed in the last 10 years in the context of finding distinct solution of PDEs by PE Farrell, can be adapted to atomistic modelling.

Presentation (PDF File)

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