Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 13, Issue 32, Pages 7483-7489Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c01915
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- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012702]
- SURF-CTC program at the University of Minnesota Chemical Theory Center
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In this study, density matrix embedding theory (DMET) was used to calculate the adsorption energy of CO on the MgO(001) surface, demonstrating the potential of quantum embedding methods in understanding gas molecule adsorption on metal oxide surfaces.
The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reactions is a challenge in terms of both cost and accuracy, and quantum-embedding methods are promising, especially for localized chemical phenomena. In this work, we employ density matrix embedding theory (DMET) for periodic systems to calculate the adsorption energy of CO to the MgO(001) surface. Using coupled-cluster theory with single and double excitations and second-order Moller-Plesset perturbation theory as quantum chemical solvers, we perform calculations with embedding clusters up to 266 electrons in 306 orbitals, with the largest embedding models agreeing to within 1.2 kcal/mol of the non-embedding references. Moreover, we present a memory-efficient procedure of storing and manipulating electron repulsion integrals in the embedding space within the framework of periodic DMET.
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