منابع مشابه
Symmetry-projected Hartree-Fock-Bogoliubov Equations
Symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations are derived using the variational ansatz for the generalized one-body density-matrix in the Valatin form. It is shown that the projected-energy functional can be completely expressed in terms of the HFB density-matrix and the pairing-tensor. The variation of this projected-energy is shown to result in HFB equations with modified express...
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The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76-86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF te...
متن کاملCalculating Derivative Couplings between Time-Dependent Hartree-Fock Excited States with Pseudo-Wavefunctions.
A pseudo-wavefunction description of time-dependent Hartree-Fock (TDHF) states is proposed and used to develop an analytic expression for derivative couplings between TDHF excited states based on the Hellmann-Feynman theorem. The resulting expression includes Pulay terms associated with using an atom-centered basis as well as a correction to ensure translational invariance. We demonstrate that ...
متن کاملA projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.
A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC...
متن کاملA Multi-Configuration Mixing Approach with Symmetry-Projected Complex Hartree-Fock-Bogoliubov Determinants
A multi-configuration mixing approach built on essentially complex, symmetryprojected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out of the symmetry-projected HFB vacuum and the symmetry-projected twoquasiparticle excitations for even, and the symmetry-projected one-quasiparticle excitatio...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1968
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1668907