Matches in SemOpenAlex for { <https://semopenalex.org/work/W2890091749> ?p ?o ?g. }
- W2890091749 abstract "Projection-based embedding offers a simple framework for embedding correlated wavefunction methods in density functional theory. Partitioning between the correlated wavefunction and density functional subsystems is performed in the space of localized molecular orbitals. However, during a large geometry change--such as a chemical reaction--the nature of these localized molecular orbitals, as well as their partitioning into the two subsystems, can change dramatically. This can lead to unphysical cusps and even discontinuities in the potential energy surface. In this work, we present an even-handed framework for localized orbital partitioning that ensures consistent subsystems across a set of molecular geometries. We illustrate this problem and the even-handed solution with a simple example of an SN2 reaction. Applications to a nitrogen umbrella flip in a cobalt-based CO2 reduction catalyst and to the binding of CO to Cu clusters are presented. In both cases, we find that even-handed partitioning enables chemically accurate embedding with modestly-sized embedded regions for systems in which previous partitioning strategies are problematic." @default.
- W2890091749 created "2018-09-27" @default.
- W2890091749 creator A5028949819 @default.
- W2890091749 creator A5047254860 @default.
- W2890091749 creator A5057277597 @default.
- W2890091749 date "2018-10-08" @default.
- W2890091749 modified "2023-10-12" @default.
- W2890091749 title "Even-handed subsystem selection in projection-based embedding" @default.
- W2890091749 cites W1585237846 @default.
- W2890091749 cites W1966633283 @default.
- W2890091749 cites W1976140766 @default.
- W2890091749 cites W1981368803 @default.
- W2890091749 cites W1986025575 @default.
- W2890091749 cites W1986411697 @default.
- W2890091749 cites W1986478848 @default.
- W2890091749 cites W1988746357 @default.
- W2890091749 cites W1993653938 @default.
- W2890091749 cites W1997808756 @default.
- W2890091749 cites W1998435134 @default.
- W2890091749 cites W1999440372 @default.
- W2890091749 cites W2001417616 @default.
- W2890091749 cites W2003320348 @default.
- W2890091749 cites W2004303971 @default.
- W2890091749 cites W2012180862 @default.
- W2890091749 cites W2017234204 @default.
- W2890091749 cites W2017419781 @default.
- W2890091749 cites W2018775403 @default.
- W2890091749 cites W2019073626 @default.
- W2890091749 cites W2021577423 @default.
- W2890091749 cites W2023271753 @default.
- W2890091749 cites W2025120269 @default.
- W2890091749 cites W2025145046 @default.
- W2890091749 cites W2025158009 @default.
- W2890091749 cites W2026172453 @default.
- W2890091749 cites W2026467865 @default.
- W2890091749 cites W2027787937 @default.
- W2890091749 cites W2027815611 @default.
- W2890091749 cites W2031925673 @default.
- W2890091749 cites W2032436962 @default.
- W2890091749 cites W2033591343 @default.
- W2890091749 cites W2037365376 @default.
- W2890091749 cites W2037761549 @default.
- W2890091749 cites W2038533471 @default.
- W2890091749 cites W2038922877 @default.
- W2890091749 cites W2039001221 @default.
- W2890091749 cites W2040654649 @default.
- W2890091749 cites W2040913860 @default.
- W2890091749 cites W2041048247 @default.
- W2890091749 cites W2045774021 @default.
- W2890091749 cites W2045939619 @default.
- W2890091749 cites W2046217205 @default.
- W2890091749 cites W2049719036 @default.
- W2890091749 cites W2050610918 @default.
- W2890091749 cites W2051891162 @default.
- W2890091749 cites W2053337631 @default.
- W2890091749 cites W2056294916 @default.
- W2890091749 cites W2060373542 @default.
- W2890091749 cites W2060586141 @default.
- W2890091749 cites W2069592571 @default.
- W2890091749 cites W2070737560 @default.
- W2890091749 cites W2073314907 @default.
- W2890091749 cites W2075050503 @default.
- W2890091749 cites W2075645043 @default.
- W2890091749 cites W2079626067 @default.
- W2890091749 cites W2080715375 @default.
- W2890091749 cites W2084869362 @default.
- W2890091749 cites W2086445382 @default.
- W2890091749 cites W2090445408 @default.
- W2890091749 cites W2094946147 @default.
- W2890091749 cites W2095474273 @default.
- W2890091749 cites W2102807619 @default.
- W2890091749 cites W2110075377 @default.
- W2890091749 cites W2130074818 @default.
- W2890091749 cites W2134448070 @default.
- W2890091749 cites W2141100315 @default.
- W2890091749 cites W2143981217 @default.
- W2890091749 cites W2144596014 @default.
- W2890091749 cites W2148284063 @default.
- W2890091749 cites W2157998589 @default.
- W2890091749 cites W2167317811 @default.
- W2890091749 cites W2252480885 @default.
- W2890091749 cites W2263840126 @default.
- W2890091749 cites W2314642759 @default.
- W2890091749 cites W2321930966 @default.
- W2890091749 cites W2328296760 @default.
- W2890091749 cites W2337693075 @default.
- W2890091749 cites W2468484475 @default.
- W2890091749 cites W2503037171 @default.
- W2890091749 cites W2507794900 @default.
- W2890091749 cites W2509773459 @default.
- W2890091749 cites W2513531240 @default.
- W2890091749 cites W2554225655 @default.
- W2890091749 cites W2583456228 @default.
- W2890091749 cites W2587759677 @default.
- W2890091749 cites W2588164354 @default.
- W2890091749 cites W2618222271 @default.
- W2890091749 cites W2621151673 @default.
- W2890091749 cites W2758344507 @default.
- W2890091749 cites W27727037 @default.
- W2890091749 cites W2788086056 @default.