title: Efficient construction of exchange and correlation potentials by inverting the Kohn-Sham equations.
abstract: 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). 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 a non-multiplicative 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 efficiently construct 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.
authors: Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
authors: Alexei A
authors: AA
authors: Kananenka
authors: Sviataslau V
authors: SV
authors: Kohut
authors: Alex P
authors: AP
authors: Gaiduk
authors: Ilya G
authors: IG
authors: Ryabinkin
authors: Viktor N
authors: VN
authors: Staroverov