Die Hartree-Fock-Theorie mit Zwischenzuständen: Klärung ihrer Struktur bei Zeitumkehrinvarianz und Anwendung auf das Kleinsche Rotations-Vibrationsmodell

In an earlier paper we have extended the new Tamm-Dancoff method to the “New Tamm-Dancoff method with intermediate states”. This extension makes it possible to treat the effect of nearby levels in many body systems with Green's functions. In addition to well-known approximations, such as the Hartree-Fock theory and the Hartree-Bogoliubov theory, we obtain a series of new approximations. The “Hartree-Fock theory with intermediate states”, which is the subject of the present investigation, is one of these. By using time reversal invariance we have succeeded in clarifying its structure, and we give the solution procedure. The exchange terms in theN-particle intermediate states can be represented by an additional potentialY, which (as is the case for the generalized density matrixρ) has to be determined selfconsistently. In this way we have overcome the difficulties, that Kerman and Klein met in their “generalized Hartree-Fock approximation”, which has some close similarities with our Hartree-Fock theory with intermediate states. We demonstrate our method for the exactly soluble rotational-vibrational model of Klein et al. Hereby we show how to treat conservation laws and the degeneracy of levels. The Hartree-Fock equations with three intermediate states turn out to give analytical expressions for the energies and the matrix elements. These agree excellently with the exact values in the rotational part of the spectrum.     

双电子平面量子点基态能量的计算

由于库仑作用,目前的研究还得不到双电子平面量子点基态波函数和基态能量的精确解析解.分别利用微扰法、精确对角化方法和变分法,计算双电子平面量子点的基态能量,与早期的无约束哈特利-福克研究结果比较,发现三参量的变分波函数是基态的极好表征.且能对多电子平面量子点的基态描述提供参考.     

Projection operators in nuclear structure calculations

Projection operators are an important tool in nuclear structure theory, because in many circumstances it is useful to construct wave-functions ψ which are not eigenfunctions of some operator Λ, although it is apparent that the physical states must be eigenstates of that operator. Thus one first constructs ψ and then projects from it onto eigenfunctions of Λ. We discuss the cases of angular momentum, isospin, centre of mass energy, particle number and antisymmetry. We describe the integral projection operator, an expansion in shift operators, the product operator of Löwdin and another product operator (the cosine product). Certain methods which appear in the literature are seen to be equivalent to one or the other of these. We consider factors that influence the choice of an appropriate method. Projection occurs frequently in the context of a variational method (such as Hartree-Fock or BCS). We consider the question of projection before or after variation.     

DMFT+Σ approach to disordered hubbard model

We briefly review the generalized dynamic mean-field theory DMFT+Σ applied to both repulsive and attractive disordered Hubbard models. We examine the general problem of metal–insulator transition and the phase diagram in the repulsive case, as well as the BCS–BEC crossover region of the attractive model, demonstrating a certain universality of single-electron properties under disordering in both models. We also discuss and compare the results for the density of states and dynamic conductivity in the repulsive and attractive cases and the generalized Anderson theorem behavior of the superconducting critical temperature in the disordered attractive case. A brief discussion of the behavior of Ginzburg–Landau coefficients under disordering in the BCS–BEC crossover region is also presented.     

Die Hartree-Fock-Theorie mit Zwischenzust?nden: Kl?rung ihrer Struktur bei Zeitumkehrinvarianz und Anwendung auf das Kleinsche Rotations-Vibrationsmodell

In an earlier paper we have extended the new Tamm-Dancoff method to the New Tamm-Dancoff method with intermediate states. This extension makes it possible to treat the effect of nearby levels in many body systems with Green's functions. In addition to well-known approximations, such as the Hartree-Fock theory and the Hartree-Bogoliubov theory, we obtain a series of new approximations. The Hartree-Fock theory with intermediate states, which is the subject of the present investigation, is one of these. By using time reversal invariance we have succeeded in clarifying its structure, and we give the solution procedure. The exchange terms in theN-particle intermediate states can be represented by an additional potentialY, which (as is the case for the generalized density matrix) has to be determined selfconsistently. In this way we have overcome the difficulties, that Kerman and Klein met in their generalized Hartree-Fock approximation, which has some close similarities with our Hartree-Fock theory with intermediate states. We demonstrate our method for the exactly soluble rotational-vibrational model of Klein et al. Hereby we show how to treat conservation laws and the degeneracy of levels. The Hartree-Fock equations with three intermediate states turn out to give analytical expressions for the energies and the matrix elements. These agree excellently with the exact values in the rotational part of the spectrum.     

Correlated squeezed-state approach for the ground state of strongly correlated electrons coupled to local Holstein phonons

Summary In the present work we have applied the correlated squeezed-state approach to investigate the ground state of the extended Hubbard model which is coupled to local Holstein phonons. Our study begins with decoupling the electron and phonon subsystems approximately by introducing a variational correlated squeezed-state ansatz for the phonons. Then assuming the renormalized intersite electron correlation of the effective electronic Hamiltonian to be attractive and the renormalized on-site correlation repulsive, we have applied the generalized Hartree-Fock approximation to obtain the ground state of the system, which is a superconducting state with intersite pairing. With optimal values of the variational parameters the correlated squeezed-state approach will by construction yield a ground-state energy lower than those obtained in previous studies. This means that our variational ansatz is more stable as the ground state of the system. Furthermore, our variational study shows that in the correlated squeezed state the polaronic reduction effect of phonons is much more alleviated, and thus the mass enhancement inherent to the polaron effect is noticeably weakened. This weakening of the reduction effect should, in turn, significantly affect other physical properties of the system.     

A variational treatment of the periodic Anderson model with antiferromagnetic order

We discuss a variational ground state wave function for the symmetric periodic Anderson model with commensurate spin density order. The energy of this ansatz is evaluated in closed form. Our approach generalizes a variational treatment proposed recently by Strack and Vollhardt and results in significantly lower energy. Contrary to the Gutzwiller ansatz the wave function recovers the Schrieffer-Wolff limit for large Coulomb repulsion. We clarify the relation of our approach to unrestricted Hartree-Fock and present a comparison with existing quantum Monte Carlo calculations for one dimension.     

Variational approaches to the negative-U Hubbard model for arbitrary bandfillings

Results of several variational approaches to the negative-U Hubbard model away from halffilling are presented. The approaches include charge ordered and BCS variational states as well as the Gutzwiller approximation. No evidence for a charge density wave state has been observed.     

Brillouin's theorem and the Hellmann-Feynman theorem for Hartree-Fock wave functions

It is shown that there is an intimate relation between the Hellmann-Feynman theorem and Brillouin's theorem. A more general form of Brillouin's theorem is provided, which applies to excited states of arbitrary symmetry and multiplicity. This new form leads to a simple proof of the Hellmann-Feynman theorem. This theorem is valid when all the orbitals that occur in the wave function are determined by a complete, and not a partial, variational procedure. Arguing in the opposite direction it is shown that the complete satisfaction of the generalized Brillouin's theorem provides an alternative scheme for obtaining the Hartree-Fock orbitals.     

Three-step model for high-harmonic generation in many-electron systems

The three-step model (TSM) of high-harmonic generation (HHG) is generalized to atomic and molecular many-electron systems. Using many-body perturbation theory, corrections to the standard TSM due to exchange and electron-electron correlations are derived. It is shown that canonical Hartree-Fock orbitals represent the most appropriate set of one-electron states for calculating the HHG spectrum. To zeroth order in many-body perturbation theory, a HHG experiment allows direct access, in general, to a combination of occupied Hartree-Fock orbitals rather than to the highest occupied molecular orbital by itself.     

Dynamical basis generation and structure of the Hartree-Fock approximation

A variational method is developed based on the Hartree-Fock approximation, but not restricted to a single Slater determinant trial space. The idea is to find a subspace of collective states which are strongly coupled to the ground state by providing a systematic technique to generate these basis states from a Hartree-Fock-like state. In the resulting basis space a residual diagonalization is easily performed. An application to a solvable model is made, both to justify and to investigate the structure of our approach.     

Magnetism and superconductivity in the extended periodic Anderson model

The Anderson model for a periodic array of magnetic ions has been extended by a BCS like interaction term for the conduction electrons. This extended model is studied by means of a generalized Hartree-Fock approximation. Five coupled self-consistency equations are considered for situations where ferromagnetic, superconducting, coexistent and normal phases can occur. Which of these phases actually are allowed for a given set of parameters strongly depends upon the band structure (especially upon the type of electrons near the Fermi energy). Whereas for the general case the self-consistency equations have to be solved numerically from the beginning, the situation is much simplified for the symmetric Anderson model (E _o=–U/2). Here, analytical results are obtained which explain the stability of the coexistent phase. We also use the symmetric model for an expansion of the Ginzburg-Landau type in the spatially homogeneous magnetic and superconducting order parameters. The onset of superconductivity and ferromagnetic order is well described within this approximation. However, at low temperatures we find drastically different solutions due to the strong temperature dependence of the expansion coefficients of the free energy. Therefore, it is difficult to obtain the correct transition temperatures within this approximation. These difficulties stem from general problems connected with the derivation of a Ginzburg-Landau theory for several order parameters from a microscopic theory.Work performed within the research program of the Sonderforschungsbereich 125, Aachen-Jülich-Köln     

Ground-State Properties ,of C, O, and Ne Isotopes in Hartree——Fock-Bogoliubov Calculation with Gogny Interaction

Ground-state properties of C, O, and Ne isotopes are described in the framework of Hartree-Fock-Bogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing feld arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calcu/ations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree--Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C,O, and Ne isotopes in a previous RHB study.     

LOFF and breached pairing with cold atoms

We investigate here the Cooper pairing of fermionic atoms with mismatched Fermi surfaces using a variational construct for the ground state. We determine the state for different values of the mismatch of chemical potential for weak as well as strong coupling regimes including the BCS BEC cross over region. We consider Cooper pairing with both zero and finite net momentum. Within the variational approximation for the ground state and comparing the thermodynamic potentials, we show that (i) the LOFF phase is stable in the weak coupling regime; (ii) the LOFF window is maximum on the BEC side near the Feshbach resonance; and (iii) the existence of stable gapless states with a single Fermi surface for negative average chemical potential on the BEC side of the Feshbach resonance.     

Hartree-Fock ground state of the three-dimensional electron gas

In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin-density wave state. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems and analytic techniques, we study the unrestricted HF ground state of the three-dimensional electron gas. At high density, we find broken spin symmetry states with a nearly constant charge density. Unlike previously discussed spin wave states, the observed wave vector of the spin-density wave is smaller than 2k(F). The broken-symmetry state originates from pairing instabilities at the Fermi surface, a model for which is proposed.     

Ground-State Properties of C, O, and Ne Isotopes in Hartree-Fock-Bogoliubov Calculation with Gogny Interaction

Ground-state.properties of C, O, and Ne isotopes are described in the framework of Hartree-FockBogoliubov theory with density-dependent finite-range Gogny interaction D1S. We include all the contributions to the Hartree-Fock and pairing field arising from Gogny and Coulomb interaction as well as the center of mass correction in the numerical calculations. These ground-state properties of C, O, and Ne isotopes are compared with available experimental results, Hartree-Fock plus BCS, shell model and relativistic Hartree-Bogoliubov calculations. The agreement between experiments and our theoretical results is pretty well. The predicted drip-line is dependent strongly on the model and effective interaction due to their sensitivity to various theoretical details. The calculations predict no evidence for halo structure predicted for C, O, and Ne isotopes in a previous RHB study.     

Pairing mechanisms and anisotropic superconductivity in layered crystals

A brief outline of the generalized BCS pairing theory is presented. The pairing of carriers can be due to the exchange of lattice-phonons or due to the exchange of electronic charge-density and spin-density excitations. It is argued that anisotropic physical properties in the normal as well as superconducting states in the new high-T_c materials are crucual in the development of any realistic theoretical approach, and in comparison of experimental results with correct BCS predictions involving superconductivity in layered crystals. The possibility of the break-down of the mean-field approximation is also discussed. As of now, the generalized BCS pairing approach is the only realistic microscopic theory available which may be applied to high-T_c superconductors.     

Electronic and Magnetic Properties of Co- and Mn-codoped ZnO by Density Functional Theory

Zinc oxide crystal containing intrinsic oxygen vacancy defect as well as codoped with Mn and Co impurities is studied using density functional theory(DFT) calculations.An intra-atomic interaction term for the strongly correlated d-electrons by an unrestricted Hartree-Fock approximation(DFT+U method) is introduced to more precisely describe the system under study.The electronic and magnetic properties are investigated and discussed in detail.In particular,it is found that relative defect positions might influence the outcome if the material exhibits or not the n-type electrical conductivity.     

Interface dipole induced by asymmetric exchange effect in Mott-insulator/Mott-insulator heterojunction

We study theoretically the interfacial electronic property of a heterojunction made from two Mott insulators (MI) with different magnetic structures. By means of unrestricted Hartree-Fock calculations in real space, we find that a charge dipole can form spontaneously near the interface of the MI/MI heterojunction. The magnitude of this charge dipole depends strongly on the magnetic states of both sides of the heterojunction. Combining with the result from an exactly solvable two-site toy model, we argue that the interface dipole arises from exchange effects as well as its asymmetry intrinsic to the heterojunction near the interface. Our study may shed light on the fabrication of ultrathin ferroelectric and magnetoelectric devices.