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SUMMARY:It’s Not a S(KZ)CAM! Accurate Surface Modeling at Low Cost - Ben
 jamin Shi\, Initiative for Computational Catalysis\, Flatiron Institute
DTSTART:20250519T130000Z
DTEND:20250519T133000Z
UID:TALK232072@talks.cam.ac.uk
CONTACT:Alexander R Epstein
DESCRIPTION: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 pr
 ocesses\, paving the way towards predicting and designing improved materia
 ls. However\, reliably matching experimental data remains challenging: den
 sity functional theory (DFT) is efficient but can give inconsistent predic
 tions\, and while methods from quantum chemistry\, notably the 'gold-stand
 ard' coupled cluster theory [CCSD(T)]\, can readily reproduce experiments\
 , their application to surfaces has been limited by their prohibitively hi
 gh cost. I will present the SKZCAM protocol [1-4]\, which overcomes this c
 ost-accuracy tradeoff to bring CCSD(T) to the surfaces of ionic materials 
 at a cost approaching DFT. It successfully resolves longstanding discrepan
 cies\, notably the adsorption energy of CO on MgO(001) [2] – often refer
 red to as the "hydrogen molecule of surface science" as it has historicall
 y 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 insight
 s into adsorbed gold nanoclusters and methanol clusters\, important to app
 lications ranging from waste gas removal to fuel production. The SKZCAM pr
 otocol has been implemented into an open-source package [5]\, serving as a
  new tool to facilitate an atomistic understanding of complex surface phen
 omena.\n\n[1] B. X. Shi\, V. Kapil\, A. Zen\, J. Chen\, A. Alavi\, and A. 
 Michaelides\, J. Chem. Phys. 156\, 124704 (2022).\n[2] B. X. Shi\, A. Zen\
 , V. Kapil\, P. R. Nagy\, A. Grüneis\, and A. Michaelides\, J. Am. Chem. 
 Soc. 145\, 25372 (2023).\n[3] B. X. Shi\, D. J. Wales\, A. Michaelides\, a
 nd C. W. Myung\, J. Chem. Theory Comput. 20\, 5306 (2024).\n[4] B. X. Shi\
 , A. S. Rosen\, T. Schäfer\, A. Grüneis\, V. Kapil\, A. Zen\, and A. Mic
 haelides\, arXiv:2412.17204 (2025)\; in press\, Nat. Chem.\n[5] https://ww
 w.github.com/benshi97/autoSKZCAM
LOCATION:Small Lecture Theatre\, Ray Dolby Centre and on Zoom: https://zoo
 m.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
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