Related papers: ROHF Theory Made Simple
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
Recently the molecular electronic structure theories for efficiently treating static (or strong) correlation in a black-box manner have attracted much attention. In these theories, a spin projection operator is used to recover the spin…
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be achieved with tight convergence thresholds, which requires…
It is found that, in closed-$l$-subshell atoms, the exact local exchange potential of the density functional theory is very well represented, within the region of every atomic shell, by each of the suitably shifted potentials obtained with…
We present a relativistic chiral effective theory for symmetric and asymmetric nuclear matter taken in the Hartree-Fock scheme. The nuclear binding is insured by a background chiral invariant scalar field associated with the radial…
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores the broken spin symmetry inherent in…
We present a detailed comparison of the self-consistent calculations based on the Hartree-Fock and the spin density functional theory for a spit-gate quantum wire in the IQH regime. We demonstrate that both approaches provide qualitatively…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…
We present a rigorous derivation of the orbital magnetization for interacting electrons within the self-consistent Hartree-Fock approximation. Our method also allows us to derive formulas for the orbital magnetic susceptibility. The results…
It is found that, in closed-$l$-shell atoms, the exact local exchange potential $v_{\text{x}}(\bf r)$ of the density functional theory (DFT) is very well represented, within the region of every atomic shell, by each of the suitably shifted…
We present the time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory as a new framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock…
The UHF wave function may be written as a spin-contaminated \textit{pair} wave function of the APSG form, and the overlap of the alpha and beta corresponding orbitals of the UHF solution can be taken as a proxy for the strength of the…
A new effective interaction PKA1 with $\rho$-tensor couplings for the density-dependent relativistic Hartree-Fock (DDRHF) theory is presented. It is obtained by fitting selected empirical ground state and shell structure properties. It…
We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In…
Modern Brueckner-Hartree-Fock (BHF) calculations are very successful in describing various properties of symmetric and asymmetric nuclear matter. Within BHF theory a microscopic optical potential (MOP) for nucleon-nucleus scattering is…
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions. The correlation energies of…