• Title of article

    A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals

  • Author/Authors

    Johnson، نويسنده , , Paul A. and Ayers، نويسنده , , Paul W. and Limacher، نويسنده , , Peter A. and Baerdemacker، نويسنده , , Stijn De and Neck، نويسنده , , Dimitri Van and Bultinck، نويسنده , , Patrick، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2013
  • Pages
    13
  • From page
    101
  • To page
    113
  • Abstract
    Inspired by the wavefunction forms of exactly solvable algebraic Hamiltonians, we present several wavefunction ansatze. These wavefunction forms are exact for two-electron systems; they are size consistent; they include the (generalized) antisymmetrized geminal power, the antisymmetrized product of strongly orthogonal geminals, and a Slater determinant wavefunctions as special cases. The number of parameters in these wavefunctions grows only linearly with the size of the system. The parameters in the wavefunctions can be determined by projecting the Schrِdinger equation against a test-set of Slater determinants; the resulting set of nonlinear equations is reminiscent of coupled-cluster theory, and can be solved with no greater than O (N5) scaling if all electrons are assumed to be paired, and with O (N6) scaling otherwise. Based on the analogy to coupled-cluster theory, methods for computing spectroscopic properties, molecular forces, and response properties are proposed.
  • Keywords
    Bethe ansatz , Antisymmetrized product of geminals wavefunctions , Strong electron correlation , Richardson Hamiltonian , Lie Algebraic Hamiltonians , Off-shell Bethe vectors
  • Journal title
    Computational and Theoretical Chemistry
  • Serial Year
    2013
  • Journal title
    Computational and Theoretical Chemistry
  • Record number

    2286037