Matches in SemOpenAlex for { <https://semopenalex.org/work/W4292284002> ?p ?o ?g. }
- W4292284002 endingPage "7489" @default.
- W4292284002 startingPage "7483" @default.
- W4292284002 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." @default.
- W4292284002 created "2022-08-19" @default.
- W4292284002 creator A5059155899 @default.
- W4292284002 creator A5062631568 @default.
- W4292284002 creator A5065568129 @default.
- W4292284002 creator A5080091586 @default.
- W4292284002 creator A5080291736 @default.
- W4292284002 date "2022-08-08" @default.
- W4292284002 modified "2023-10-04" @default.
- W4292284002 title "Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface" @default.
- W4292284002 cites W1921556867 @default.
- W4292284002 cites W1964027788 @default.
- W4292284002 cites W1965436395 @default.
- W4292284002 cites W1970926733 @default.
- W4292284002 cites W1975043894 @default.
- W4292284002 cites W1975820565 @default.
- W4292284002 cites W1982952953 @default.
- W4292284002 cites W1986164670 @default.
- W4292284002 cites W1988150410 @default.
- W4292284002 cites W1989060947 @default.
- W4292284002 cites W1992942299 @default.
- W4292284002 cites W1997133128 @default.
- W4292284002 cites W2000495753 @default.
- W4292284002 cites W2007336434 @default.
- W4292284002 cites W2008681153 @default.
- W4292284002 cites W2008688711 @default.
- W4292284002 cites W2019620289 @default.
- W4292284002 cites W2030976617 @default.
- W4292284002 cites W2031259046 @default.
- W4292284002 cites W2031301148 @default.
- W4292284002 cites W2033800688 @default.
- W4292284002 cites W2033881930 @default.
- W4292284002 cites W2035780524 @default.
- W4292284002 cites W2038305447 @default.
- W4292284002 cites W2039001221 @default.
- W4292284002 cites W2042938036 @default.
- W4292284002 cites W2044591029 @default.
- W4292284002 cites W2048050767 @default.
- W4292284002 cites W2049719036 @default.
- W4292284002 cites W2051094745 @default.
- W4292284002 cites W2053337631 @default.
- W4292284002 cites W2053634883 @default.
- W4292284002 cites W2055363965 @default.
- W4292284002 cites W2059885388 @default.
- W4292284002 cites W2063512590 @default.
- W4292284002 cites W2068083026 @default.
- W4292284002 cites W2071844305 @default.
- W4292284002 cites W2077739389 @default.
- W4292284002 cites W2077856128 @default.
- W4292284002 cites W2081939952 @default.
- W4292284002 cites W2082918883 @default.
- W4292284002 cites W2084542938 @default.
- W4292284002 cites W2088813666 @default.
- W4292284002 cites W2089166276 @default.
- W4292284002 cites W2089781687 @default.
- W4292284002 cites W2093301091 @default.
- W4292284002 cites W2094955711 @default.
- W4292284002 cites W2140886907 @default.
- W4292284002 cites W2141130841 @default.
- W4292284002 cites W2158161616 @default.
- W4292284002 cites W2164805481 @default.
- W4292284002 cites W2170295682 @default.
- W4292284002 cites W2230728100 @default.
- W4292284002 cites W2315584695 @default.
- W4292284002 cites W2321862980 @default.
- W4292284002 cites W2396454145 @default.
- W4292284002 cites W2756519801 @default.
- W4292284002 cites W2778441117 @default.
- W4292284002 cites W2792729231 @default.
- W4292284002 cites W2899433114 @default.
- W4292284002 cites W2907197555 @default.
- W4292284002 cites W2910212630 @default.
- W4292284002 cites W2953305022 @default.
- W4292284002 cites W2996355737 @default.
- W4292284002 cites W2996498098 @default.
- W4292284002 cites W3007178273 @default.
- W4292284002 cites W3028621281 @default.
- W4292284002 cites W3102157866 @default.
- W4292284002 cites W3104346953 @default.
- W4292284002 cites W3122592824 @default.
- W4292284002 cites W3180230661 @default.
- W4292284002 cites W3216230773 @default.
- W4292284002 cites W4210509746 @default.
- W4292284002 cites W4220759119 @default.
- W4292284002 cites W4221056211 @default.
- W4292284002 doi "https://doi.org/10.1021/acs.jpclett.2c01915" @default.
- W4292284002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35939641" @default.
- W4292284002 hasPublicationYear "2022" @default.
- W4292284002 type Work @default.
- W4292284002 citedByCount "8" @default.
- W4292284002 countsByYear W42922840022022 @default.
- W4292284002 countsByYear W42922840022023 @default.
- W4292284002 crossrefType "journal-article" @default.
- W4292284002 hasAuthorship W4292284002A5059155899 @default.
- W4292284002 hasAuthorship W4292284002A5062631568 @default.
- W4292284002 hasAuthorship W4292284002A5065568129 @default.
- W4292284002 hasAuthorship W4292284002A5080091586 @default.
- W4292284002 hasAuthorship W4292284002A5080291736 @default.