相关论文: Spin-constrained Hartree-Fock and the generator co…

The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…

We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an important generator coordinate responsible for…

The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…

L\"owdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may…

This paper presents symmetry classes of the Hartree-Fock (HF) solutions of spin and orbital ordered states in a t_{2g} Hubbard model on a two-dimensional square lattice. Using a group theoretical bifurcation theory of the Hartree Fock…

The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…

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…

Here, we investigate the fractal-lattice Hubbard model using various numerical methods: exact diagonalization, the self-consistent diagonalization of a (mean-field) Hartree-Fock Hamiltonian and state-of-the-art Auxiliary-Field Quantum Monte…

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 study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly-degenerate eigenfunctions with…

The time-dependent Hartree-Fock equation is solved by the Wigner Function Moments method taking into account spin degrees of freedom. Energies and reduced transition probabilities of $K^\pi=0^-$, $1^-$ and $2^-$ excitations are calculated…

We apply Projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference,…

The spin and charge structure factors are calculated for the Hubbard model on the square lattice near half-filling using a spin-rotation invariant six-slave boson representation. The charge structure factor shows a broad maximum at the zone…

Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calculating several distinct collinear spin configurations,…

The usual Hartree-Fock approximation to the Hubbard model is based on eigenstates of the electron number operator. But this formulation is not unique. A different (and inequivalent) version, formulated in terms of Nambu two-component…

The cluster slave-spin method is introduced to systematically investigate the solutions of the Hubbard model including the symmetry-broken phases. In this method, the electron operator is factorized into a fermioninc spinon describing the…

The coupled cluster method (CCM) is used to study the zero-temperature properties of a frustrated spin-half ($s={1}{2}$) $J_{1}$--$J_{2}$ Heisenberg antiferromagnet (HAF) on a 2D chevron-square lattice. Each site on an underlying square…

Recent work on approximating ground states of Heisenberg spin clusters by projected Hartree-Fock theory (PHF) is extended to a cluster-based ansatz (cPHF). Whereas PHF variationally optimizes a site-spin product state for the restoration of…

The Kotliar-Ruckenstein slave-boson scheme is used to allow for an unrestricted variation of the bosonic and fermionic fields on the saddle-point level. Various inhomogeneous solutions, such as spin polarons and domain walls are discussed…

The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer…