@article{TEXTUAL,
      recid = {5524},
      author = {Mitra, Abhishek and Hermes, Matthew R. and Cho, Minsik and  Agarawal, Valay and Gagliardi, Laura},
      title = {Periodic Density Matrix Embedding for CO Adsorption on the  MgO(001) Surface},
      journal = {The Journal of Physical Chemistry Letters},
      address = {2022-08-08},
      number = {TEXTUAL},
      abstract = {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 Møller–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.},
      url = {http://knowledge.uchicago.edu/record/5524},
}