Matches in SemOpenAlex for { <https://semopenalex.org/work/W571597506> ?p ?o ?g. }
- W571597506 abstract "Density-functional theory (DFT) is the most widely used method of modern computational chemistry. All practical implementations of DFT rely on approximations to the unknown exchange-correlation functional. These approximations may be devised in terms of energy functionals or effective potentials. In this thesis, several approximations of the latter type are presented. Given a set of canonical Kohn–Sham orbitals, orbital energies, and an external potential for a many-electron system, one can invert the Kohn–Sham equations in a single step to obtain the corresponding exchange-correlation potential, vXC(r). We show that for orbitals and orbital energies that are solutions of the Kohn–Sham equations with a multiplicative vXC(r) this procedure recovers vXC(r) (in the basis set limit), but for eigenfunctions of an orbital-specific one-electron operator it produces an orbital-averaged potential. In particular, substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham inversion formula is a fast way to compute the Slater potential. In the same way we obtain, for the first time, orbital-averaged exchange and correlation potentials for hybrid and kinetic-energy-density-dependent functionals. We also show how the Kohn–Sham inversion approach can be used to compute functional derivatives of explicit density functionals and to approximate functional derivatives of orbital-dependent functionals. Motivated by the absence of an efficient practical method for computing the exactexchange optimized effective potential (OEP) we devised the Kohn–Sham exchangecorrelation potential corresponding to a Hartree–Fock electron density. This potential is almost indistinguishable from the OEP and, when used as an approximation to the OEP, is vastly better than all existing models. Using our method one can obtain unambiguous, nearly exact OEPs for any finite one-electron basis set at the same low cost as the Krieger–Li–Iafrate and Becke–Johnson potentials. For all practical purposes, this solves the long-standing problem of black-box construction of OEPs in exact-exchange calculations." @default.
- W571597506 created "2016-06-24" @default.
- W571597506 creator A5013532569 @default.
- W571597506 date "2013-01-01" @default.
- W571597506 modified "2023-09-26" @default.
- W571597506 title "Approximation of Exchange-Correlation Potentials for Orbital-Dependent Functionals" @default.
- W571597506 cites W101877050 @default.
- W571597506 cites W110736911 @default.
- W571597506 cites W1504770578 @default.
- W571597506 cites W1625931829 @default.
- W571597506 cites W1657843291 @default.
- W571597506 cites W1823297839 @default.
- W571597506 cites W1951846305 @default.
- W571597506 cites W1965499004 @default.
- W571597506 cites W1966357006 @default.
- W571597506 cites W1972237299 @default.
- W571597506 cites W1972271262 @default.
- W571597506 cites W1975791975 @default.
- W571597506 cites W1975809737 @default.
- W571597506 cites W1976486532 @default.
- W571597506 cites W1978953006 @default.
- W571597506 cites W1979530007 @default.
- W571597506 cites W1979844146 @default.
- W571597506 cites W1981068831 @default.
- W571597506 cites W1981368803 @default.
- W571597506 cites W1983852130 @default.
- W571597506 cites W1984806160 @default.
- W571597506 cites W1988230273 @default.
- W571597506 cites W1989025134 @default.
- W571597506 cites W1992580987 @default.
- W571597506 cites W1993446707 @default.
- W571597506 cites W1995056521 @default.
- W571597506 cites W1996845210 @default.
- W571597506 cites W1999496401 @default.
- W571597506 cites W2000500972 @default.
- W571597506 cites W2005480450 @default.
- W571597506 cites W2008359302 @default.
- W571597506 cites W2008423326 @default.
- W571597506 cites W2012523318 @default.
- W571597506 cites W2015789266 @default.
- W571597506 cites W2017531247 @default.
- W571597506 cites W2019173319 @default.
- W571597506 cites W2019607894 @default.
- W571597506 cites W2019769300 @default.
- W571597506 cites W2023271753 @default.
- W571597506 cites W2030976617 @default.
- W571597506 cites W2032719166 @default.
- W571597506 cites W2033425084 @default.
- W571597506 cites W2033528594 @default.
- W571597506 cites W2033591343 @default.
- W571597506 cites W2038166012 @default.
- W571597506 cites W2039715700 @default.
- W571597506 cites W2040019593 @default.
- W571597506 cites W2041102233 @default.
- W571597506 cites W2042847534 @default.
- W571597506 cites W2045063979 @default.
- W571597506 cites W2045162020 @default.
- W571597506 cites W2046097560 @default.
- W571597506 cites W2052023939 @default.
- W571597506 cites W2052637367 @default.
- W571597506 cites W2059264031 @default.
- W571597506 cites W2062126576 @default.
- W571597506 cites W2063339559 @default.
- W571597506 cites W2063566510 @default.
- W571597506 cites W2064513193 @default.
- W571597506 cites W2066064569 @default.
- W571597506 cites W2067992238 @default.
- W571597506 cites W2068390240 @default.
- W571597506 cites W2072782129 @default.
- W571597506 cites W2073672585 @default.
- W571597506 cites W2074038819 @default.
- W571597506 cites W2074162417 @default.
- W571597506 cites W2079559958 @default.
- W571597506 cites W2081451644 @default.
- W571597506 cites W2085245134 @default.
- W571597506 cites W2086354808 @default.
- W571597506 cites W2086957099 @default.
- W571597506 cites W2088370223 @default.
- W571597506 cites W2089271765 @default.
- W571597506 cites W2093807428 @default.
- W571597506 cites W2103356090 @default.
- W571597506 cites W2104079424 @default.
- W571597506 cites W2105301199 @default.
- W571597506 cites W2106322264 @default.
- W571597506 cites W2110157772 @default.
- W571597506 cites W2147403232 @default.
- W571597506 cites W2168368024 @default.
- W571597506 cites W2229932346 @default.
- W571597506 cites W2230728100 @default.
- W571597506 cites W2319620309 @default.
- W571597506 cites W2619609791 @default.
- W571597506 cites W2786954050 @default.
- W571597506 cites W3102573151 @default.
- W571597506 cites W3153767838 @default.
- W571597506 cites W629261078 @default.
- W571597506 cites W631052280 @default.
- W571597506 cites W632576184 @default.
- W571597506 cites W9096348 @default.
- W571597506 hasPublicationYear "2013" @default.
- W571597506 type Work @default.