It’s Not a S(KZ)CAM! Accurate Surface Modeling at Low Cost

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• Benjamin Shi, Initiative for Computational Catalysis, Flatiron Institute
• Monday 19 May 2025, 14:00-14:30
• Small Lecture Theatre, Ray Dolby Centre and on Zoom: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

If you have a question about this talk, please contact Alexander R Epstein.

Reactions supported on solid surfaces form the cornerstone of both the chemical and energy industries. Through computational modeling, it becomes possible to attain an atomistic-level understanding of these processes, paving the way towards predicting and designing improved materials. However, reliably matching experimental data remains challenging: density functional theory (DFT) is efficient but can give inconsistent predictions, and while methods from quantum chemistry, notably the ‘gold-standard’ coupled cluster theory [ CCSD ], can readily reproduce experiments, their application to surfaces has been limited by their prohibitively high cost. I will present the SKZCAM protocol [1-4], which overcomes this cost-accuracy tradeoff to bring CCSD to the surfaces of ionic materials at a cost approaching DFT . It successfully resolves longstanding discrepancies, notably the adsorption energy of CO on MgO(001) [2] – often referred to as the “hydrogen molecule of surface science” as it has historically challenged both experiments and theory. Furthermore, its computational efficiency has allowed for a wide variety of molecules on technologically relevant metal-oxide surfaces to be studied [3,4], revealing new insights into adsorbed gold nanoclusters and methanol clusters, important to applications ranging from waste gas removal to fuel production. The SKZCAM protocol has been implemented into an open-source package [5], serving as a new tool to facilitate an atomistic understanding of complex surface phenomena.

[1] B. X. Shi, V. Kapil, A. Zen, J. Chen, A. Alavi, and A. Michaelides, J. Chem. Phys. 156, 124704 (2022). [2] B. X. Shi, A. Zen, V. Kapil, P. R. Nagy, A. Grüneis, and A. Michaelides, J. Am. Chem. Soc. 145, 25372 (2023). [3] B. X. Shi, D. J. Wales, A. Michaelides, and C. W. Myung, J. Chem. Theory Comput. 20, 5306 (2024). [4] B. X. Shi, A. S. Rosen, T. Schäfer, A. Grüneis, V. Kapil, A. Zen, and A. Michaelides, arXiv:2412.17204 (2025); in press, Nat. Chem. [5] https://www.github.com/benshi97/autoSKZCAM

This talk is part of the Lennard-Jones Centre series.

This talk is included in these lists:

• Hanchen DaDaDash
• Lennard-Jones Centre
• Small Lecture Theatre, Ray Dolby Centre and on Zoom: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

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