相关论文: Spin contamination and noncollinearity in general …

The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…

External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…

Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…

The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of…

Restricted open-shell Hartree-Fock (ROHF) theory is formulated as a projected self-consistent unrestricted HF (UHF) model by mathematically constraining spin density eigenvalues. The resulting constrained UHF (CUHF) wave function is…

We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…

A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…

The spin symmetry in the Dirac negative energy spectrum and its origin are investigated for the first time within the density-dependent relativistic Hartree-Fock (DDRHF) theory. Taking the nucleus $^{16}$O as an example, the spin symmetry…

In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…

We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The SHA is obtained to be negative without the local correlation effects. After…

Spin-flip methods applied to excited-state approaches like the Bethe-Salpeter Equation allow access to the excitation energies of open-shell systems, such as molecules and defects in solids. The eigenstates of these solutions, however, are…

The contribution of the spin-orbit interaction in Hartree-Fock calculations for closed shell nuclei is studied. We obtain explicit expressions for the finite range spin-orbit force. New terms with respect to the traditional spin-orbit…

Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…

The high energy and large p_T inclusive polarized process, (A, S_A) + (B, S_B) --> C + X, is considered under the assumption of a generalized QCD factorization scheme. For the first time all transverse motions, of partons in hadrons and of…

We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations.…

A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…

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 predict that spin-waves in an ordered square quantum antiferromagnet in a transverse magnetic field (h) may demonstrate three modes of spin excitations. Starting from the self-consistent rotation-invariant Green's function method, a new…

We present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spin density functional theory (DFT). The key idea is to fit…

Using heavy quark effective theory a factorized form for inclusive production rate of a heavy meson can be obtained, in which the nonperturbative effect related to the heavy meson can be characterized by matrix elements defined in the heavy…