arXiv subjects

Per Lindgren

Publications and source records attributed to Per Lindgren.

3 recordsLinked to original sources

arXiv2019

Introducing Certified Compilation in Education by a Functional Language Approach

Classes on compiler technology are commonly found in Computer Science curricula, covering aspects of parsing, semantic analysis, intermediate transformations and target code generation. This paper reports on introducing certified compilation techniques through a functional language approach in an introductory course on Compiler Construction. Targeting students with little or no experience in formal methods, the proof process is highly automated using the Why3 framework. Underlying logic, semantic modelling and proofs are introduced along with exercises and assignments leading up to a formally verified compiler for a simplistic imperative language. This paper covers the motivation, course design, tool selection, and teaching methods, together with evaluations and suggested improvements from the perspectives of both students and teachers.

cs.PL↗

arXiv2019

Scaled and Dynamic Optimizations of Nudged Elastic Bands

We present a modified nudged elastic band routine that can reduce the number of force calls by more than 50% for bands with non-uniform convergence. The method, which we call "dyNEB", dynamically and selectively optimizes states based on the perpendicular forces and parallel spring forces acting on that region of the band. The convergence criteria are scaled to focus on the region of interest, i.e., the saddle point, while maintaining continuity of the band and avoiding truncation. We show that this method works well for solid state reaction barriers---non-electrochemical in general and electrochemical in particular---and that the number of force calls can be significantly reduced without loss of resolution at the saddle point.

physics.chem-ph↗

arXiv2019

A challenge to the Delta G~0 interpretation of hydrogen evolution

Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity has conventionally been explained by its close-to-thermoneutral hydrogen binding energy (G~0). However, many candidate non-precious metal catalysts bind hydrogen with similar strengths, but exhibit orders-of-magnitude lower activity for this reaction. In this study, we employ electronic structure methods that allow fully potential-dependent reaction barriers to be calculated, in order to develop a complete working picture of hydrogen evolution on platinum. Through the resulting ab initio microkinetic models, we assess the mechanistic origins of Pt's high activity. Surprisingly, we find that the G~0 hydrogen atoms are kinetically inert, and that the kinetically active hydrogen atoms have G's much weaker, similar to that of gold. These on-top hydrogens have particularly low barriers, which we compare to those of gold, explaining the high reaction rates, and the exponential variations in coverages can uniquely explain Pt's strong kinetic response to the applied potential. This explains the unique reactivity of Pt that is missed by conventional Sabatier analyses, and suggests true design criteria for non-precious alternatives.

physics.chem-ph↗