SearcharxivSearch

arXiv subjects

D. R. Luke

Publications and source records attributed to D. R. Luke.

2 recordsLinked to original sources

Efficient orbital imaging based on ultrafast momentum microscopy and sparsity-driven phase retrieval

We present energy-resolved photoelectron momentum maps for orbital tomography that have been collected with a novel and efficient time-of-flight momentum microscopy setup. This setup is combined with a 0.5 MHz table-top femtosecond extreme-ultraviolet light source, which enables unprecedented speed in data collection and paves the way towards time-resolved orbital imaging experiments in the future. Moreover, we take a significant step forward in the data analysis procedure for orbital imaging, and present a sparsity-driven approach to the required phase retrieval problem, which uses only the number of non-zero pixels in the orbital. Here, no knowledge of the object support is required, and the sparsity number can easily be determined from the measured data. Used in the relaxed averaged alternating reflections algorithm, this sparsity constraint enables fast and reliable phase retrieval for our experimental as well as noise-free and noisy simulated photoelectron momentum map data.

cond-mat.mtrl-sci

Robust Mixing for Ab-Initio Quantum Mechanical Calculations

We study the general problem of mixing for ab-initio quantum-mechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broydens second method for solving the self-consistent field equations of Kohn-Sham density functional theory. The algorithm is robust, requires relatively little finetuning and appears to outperform the current state of the art, converging for cases that defeat many other methods. We compare our technique to the conventional methods for problems ranging from simple to nearly pathological.

cond-mat.mtrl-sci