Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028551738> ?p ?o ?g. }
- W2028551738 abstract "A new approach to density cumulant functional theory is developed that derives density cumulant N-representability conditions from an approximate Fock space unitary transformation. We present explicit equations for the third- and fourth-order two-particle cumulant N-representability, as well as the second-order contributions that depend on the connected three-particle density cumulant. These conditions are used to formulate the ODC-13 method and the non-iterative (λ3) correction that employ an incomplete description of the fourth-order two-particle cumulant N-representability and the second-order three-particle correlation effects, respectively. We perform an analysis of the ODC-13 N-representability description for the dissociation of H2 and apply the ODC-13 method and the (λ3) correction to diatomic molecules with multiple bond character and the symmetry-breaking tetraoxygen cation (documentclass[12pt]{minimal}begin{document}${rm O}_4^+$end{document}O4+). For the documentclass[12pt]{minimal}begin{document}${rm O}_4^+$end{document}O4+ molecule, the vibrational frequencies of the ODC-13(λ3) method do not exhibit spatial symmetry breaking and are in a good agreement with the recent infrared photodissociation experiment. We report the documentclass[12pt]{minimal}begin{document}${rm O}_4^+$end{document}O4+ equilibrium structure, harmonic frequencies, and dissociation energy computed using ODC-13(λ3) with a diffuse, core-correlated aug-cc-pCVTZ basis set." @default.
- W2028551738 created "2016-06-24" @default.
- W2028551738 creator A5002940455 @default.
- W2028551738 creator A5033633287 @default.
- W2028551738 creator A5065587671 @default.
- W2028551738 date "2014-08-21" @default.
- W2028551738 modified "2023-09-27" @default.
- W2028551738 title "Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4+" @default.
- W2028551738 cites W1497839424 @default.
- W2028551738 cites W1517852719 @default.
- W2028551738 cites W1552378914 @default.
- W2028551738 cites W1584675441 @default.
- W2028551738 cites W1651725959 @default.
- W2028551738 cites W1964875339 @default.
- W2028551738 cites W1964936787 @default.
- W2028551738 cites W1965076888 @default.
- W2028551738 cites W1965379606 @default.
- W2028551738 cites W1965898116 @default.
- W2028551738 cites W1967138284 @default.
- W2028551738 cites W1968061028 @default.
- W2028551738 cites W1969888047 @default.
- W2028551738 cites W1970214770 @default.
- W2028551738 cites W1972010055 @default.
- W2028551738 cites W1973082062 @default.
- W2028551738 cites W1973504086 @default.
- W2028551738 cites W1974037734 @default.
- W2028551738 cites W1975600534 @default.
- W2028551738 cites W1977418340 @default.
- W2028551738 cites W1977487131 @default.
- W2028551738 cites W1978209561 @default.
- W2028551738 cites W1978455437 @default.
- W2028551738 cites W1980433817 @default.
- W2028551738 cites W1980780902 @default.
- W2028551738 cites W1983469517 @default.
- W2028551738 cites W1983819731 @default.
- W2028551738 cites W1984467192 @default.
- W2028551738 cites W1984830779 @default.
- W2028551738 cites W1985661674 @default.
- W2028551738 cites W1986780083 @default.
- W2028551738 cites W1986800030 @default.
- W2028551738 cites W1989474096 @default.
- W2028551738 cites W1990513569 @default.
- W2028551738 cites W1992759072 @default.
- W2028551738 cites W1993077801 @default.
- W2028551738 cites W1995010951 @default.
- W2028551738 cites W1995204673 @default.
- W2028551738 cites W1998126902 @default.
- W2028551738 cites W1998558815 @default.
- W2028551738 cites W1998705691 @default.
- W2028551738 cites W1999032932 @default.
- W2028551738 cites W1999639915 @default.
- W2028551738 cites W2003023152 @default.
- W2028551738 cites W2004137786 @default.
- W2028551738 cites W2005516973 @default.
- W2028551738 cites W2008117787 @default.
- W2028551738 cites W2011718297 @default.
- W2028551738 cites W2013044459 @default.
- W2028551738 cites W2013182946 @default.
- W2028551738 cites W2016227906 @default.
- W2028551738 cites W2016890802 @default.
- W2028551738 cites W2019760247 @default.
- W2028551738 cites W2020865439 @default.
- W2028551738 cites W2021425702 @default.
- W2028551738 cites W2027713450 @default.
- W2028551738 cites W2028760087 @default.
- W2028551738 cites W2029359473 @default.
- W2028551738 cites W2029539483 @default.
- W2028551738 cites W2029954080 @default.
- W2028551738 cites W2030317281 @default.
- W2028551738 cites W2031027616 @default.
- W2028551738 cites W2033461475 @default.
- W2028551738 cites W2034710837 @default.
- W2028551738 cites W2035984905 @default.
- W2028551738 cites W2036739296 @default.
- W2028551738 cites W2038451118 @default.
- W2028551738 cites W2038467105 @default.
- W2028551738 cites W2040914257 @default.
- W2028551738 cites W2041809867 @default.
- W2028551738 cites W2043289049 @default.
- W2028551738 cites W2043394857 @default.
- W2028551738 cites W2043426710 @default.
- W2028551738 cites W2043521057 @default.
- W2028551738 cites W2044246128 @default.
- W2028551738 cites W2046679184 @default.
- W2028551738 cites W2050357708 @default.
- W2028551738 cites W2050375050 @default.
- W2028551738 cites W2050502231 @default.
- W2028551738 cites W2052844355 @default.
- W2028551738 cites W2056263473 @default.
- W2028551738 cites W2056364896 @default.
- W2028551738 cites W2056887878 @default.
- W2028551738 cites W2057677506 @default.
- W2028551738 cites W2058572640 @default.
- W2028551738 cites W2059628881 @default.
- W2028551738 cites W2060352515 @default.
- W2028551738 cites W2061152722 @default.
- W2028551738 cites W2062447689 @default.
- W2028551738 cites W2062606596 @default.
- W2028551738 cites W2063025616 @default.
- W2028551738 cites W2063118158 @default.