Constrained high-index saddle dynamics for the solution landscape with equality constraints

We propose a constrained high-index saddle dynamics (CHiSD) to search index-$k$ saddle points of an energy functional subject to equality constraints. With Riemannian manifold tools, the CHiSD is derived in a minimax framework, and its linear stability at the index-$k$ saddle point is proved. To ensure the manifold properties, the CHiSD is numerically implemented using retractions and vector transport. Then we present a numerical approach by combining CHiSD with downward and upward search algorithms to construct the solution landscape with equality constraints. We apply the Thomson problem and the Bose--Einstein condensation as the numerical examples to demonstrate the efficiency of the proposed method

Deep Learning of Atomically Resolved Scanning Transmission Electron Microscopy Images: Chemical Identification and Tracking Local Transformations

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level precision. This progress has been accompanied by an exponential increase in the size and quality of datasets produced by microscopic and spectroscopic experimental techniques. These developments necessitate adequate methods for extracting relevant physical and chemical information from the large datasets, for which a priori information on the structures of various atomic configurations and lattice defects is limited or absent. Here we demonstrate an application of deep neural networks to extract information from atomically resolved images including location of the atomic species and type of defects. We develop a 'weakly-supervised' approach that uses information on the coordinates of all atomic species in the image, extracted via a deep neural network, to identify a rich variety of defects that are not part of an initial training set. We further apply our approach to interpret complex atomic and defect transformation, including switching between different coordination of silicon dopants in graphene as a function of time, formation of peculiar silicon dimer with mixed 3-fold and 4-fold coordination, and the motion of molecular 'rotor'. This deep learning based approach resembles logic of a human operator, but can be scaled leading to significant shift in the way of extracting and analyzing information from raw experimental data

A dimer-type saddle search algorithm with preconditioning and linesearch

The dimer method is a Hessian-free algorithm for computing saddle points. We augment the method with a linesearch mechanism for automatic step size selection as well as preconditioning capabilities. We prove local linear convergence. A series of numerical tests demonstrate significant performance gains