High-Throughput Calculation Workflows for Solid State Systems

When and Where

Nov 28, 2023
11:15am - 11:30am

Sheraton, Second Floor, Back Bay B

Presenter

Alp Samli

Rachel Kerber

Misbah Sarwar

David Scanlon

Co-Author(s)

Alp Samli¹,Rachel Kerber²,Misbah Sarwar²,David Scanlon^1,3

University College London¹,Johnson Matthey Technology Centre²,University of Birmingham³

Abstract

Alp Samli¹,Rachel Kerber²,Misbah Sarwar²,David Scanlon^1,3

University College London¹,Johnson Matthey Technology Centre²,University of Birmingham³

The automation of calculations is key for high-throughput computational screening which can accelerate materials discovery and characterisation for a myriad of applications. These include Johnson Matthey’s areas of expertise such as the catalysis of green hydrogen production via electrolysis and NOx reduction for clean air using rutile oxides (e.g. IrO2 and RuO2). AiiDA1,2 is one of several platforms that can be used to automate calculations with a focus on preserving data provenance using a database backend. In this work, we have used AiiDA1,2 to create material-agnostic workflows for high-throughput CASTEP3 density functional theory calculations of materials' properties. These workflows can automate various calculations including convergence testing, density of states, band structure, phonon, and core electron loss calculations. In addition to running these calculations, our workflows use several packages such as Sumo4 and Galore5 to produce publication ready plots of the density of states, band structure, phonon dispersion, and simulated spectra of materials. The simulated spectra cover both electronic (UPS, XPS, HAXPES, EELS) and vibrational (IR, Raman) spectroscopy techniques, and can be compared to experimental spectra to aid the characterisation of new materials. We have tested these workflows with rutile TiO2, a widely studied photocatalyst, and found that our results are in good agreement with the literature. We will now extend our workflows for cluster expansion and surface slab calculations in order to study rutile oxides and their alloys for green hydrogen catalysis. References: 1 S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky and G. Pizzi, Sci Data, 2020, 7, 300. 2 M. Uhrin, S. P. Huber, J. Yu, N. Marzari and G. Pizzi, Computational Materials Science, 2021, 187, 110086. 3 S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson and M. C. Payne, Zeitschrift für Kristallographie - Crystalline Materials, 2005, 220, 567–570. 4 A. M. Ganose, A. J. Jackson and D. O. Scanlon, Journal of Open Source Software, 2018, 3, 717. 5 A. J. Jackson, A. M. Ganose, A. Regoutz, R. G. Egdell and D. O. Scanlon, Journal of Open Source Software, 2018, 3, 773.