Atomistic structure learning

Atomistic Learning in Non-Modular Systems

We argue that atomistic learning—learning that requires training only on a novel item to be learned—is problematic for networks in which every weight is available for change in every learning situation. This is potentially significant because atomistic learning appears to be commonplace in humans and most non-human animals. We briefly review various proposed fixes, concluding that the most prom...

Atomistic structure of cobalt-phosphate nanoparticles for catalytic water oxidation.

Solar-driven water splitting is a key photochemical reaction that underpins the feasible and sustainable production of solar fuels. An amorphous cobalt-phosphate catalyst (Co-Pi) based on earth-abundant elements has been recently reported to efficiently promote water oxidation to protons and dioxygen, a main bottleneck for the overall process. The structure of this material remains largely unkn...

Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials

Rodrigues, D. C. M. 2017. Electronic Structure and Atomistic Spin Dynamics of Nanostructured Materials. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1510. 39 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-554-9903-7. The theoretical studies of several magnetic materials are presented in this thesis. To each of them, it was investi...

The atomistic structure and energy of nascent dislocation loops

An harmonic lattice theory is used, in conjunction with Mura’s theory of eigendistorsions, to study the structure and energetics of nascent dislocation loops in face-centredcubic (FCC) crystals. An analytical expression for the activation energies of such loops is derived. The results obtained herein indicate that thermal activation of small dislocation loops is possible at high stress levels s...

Atomistic Study of Electronic Structure of PbSe Nanowires