相关论文: Coupling and Dissociation in Artificial Molecules

We propose a method for controllable generation of non-local entangled pairs using spinor atoms loaded in an optical superlattice. Our scheme iteratively increases the distance between entangled atoms by controlling the coupling between the…

An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave…

We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and…

In this paper a method to obtain a critical point of the discretized Hartree-Fock functional from an approximate critical point is given. The method is based on Newton's method on the Grassmann manifold. We apply Newton's method regarding…

In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…

Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

We investigate hyperfine induced electron spin and entanglement dynamics in a system of two quantum dot spin qubits. We focus on the situation of zero external magnetic field and concentrate on approximation-free theoretical methods. We…

A computation of the cuprate phase diagram is presented. Adiabatic deformability back to the density function band structure is assumed. Symmetry constraints lead to a fermi liquid theory with 5 interaction parameters. Two of these are…

Three mutually perpendicular symmetry axes of the second order, inversion, and time reversal can be used to construct a double point group denoted by D2h(TD). Properties of this group are analyzed in relation to the symmetry and…

Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show…

Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…

A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…

We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…

Special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of the mean field states obtained, is able to predict some of the…

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 pseudo-spin symmetry (PSS) is investigated in the density-dependent relativistic Hartree-Fock theory by taking {the} doubly magic nucleus $^{132}$Sn as a representative. It is found that the Fock terms bring significant contributions to…

We present an unrestricted Hartree-Fock computation of charge-ordering instabilities of two-dimensional metals with antiferromagnetic exchange interactions, allowing for arbitrary ordering wavevectors and internal wavefunctions of the…

We introduce a variational state for one-dimensional two-orbital Hubbard models that intuitively explains the recent computational discovery of pairing in these systems when hole doped. Our Ansatz is an optimized linear superposition of…