Application of the Density Matrix Renormalization Group in momentum space

We investigate the application of the Density Matrix Renormalization Group (DMRG) to the Hubbard model in momentum-space. We treat the one-dimensional models with dispersion relations corresponding to nearest-neighbor hopping and $1/r$ hopping and the two-dimensional model with isotropic nearest-neighbor hopping. By comparing with the exact solutions for both one-dimensional models and with exact diagonalization in two dimensions, we first investigate the convergence of the ground-state energy. We find variational convergence of the energy with the number of states kept for all models and parameter sets. In contrast to the real-space algorithm, the accuracy becomes rapidly worse with increasing interaction and is not significantly better at half filling. We compare the results for different dispersion relations at fixed interaction strength over bandwidth and find that extending the range of the hopping in one dimension has little effect, but that changing the dimensionality from one to two leads to lower accuracy at weak to moderate interaction strength. In the one-dimensional models at half-filling, we also investigate the behavior of the single-particle gap, the dispersion of spinon excitations, and the momentum distribution function. For the single-particle gap, we find that proper extrapolation in the number of states kept is important. For the spinon dispersion, we find that good agreement with the exact forms can be achieved at weak coupling if the large momentum-dependent finite-size effects are taken into account for nearest-neighbor hopping. For the momentum distribution, we compare with various weak-coupling and strong-coupling approximations and discuss the importance of finite-size effects as well as the accuracy of the DMRG.Comment: 15 pages, 11 eps figures, revtex

Ground-state energy and spin in disordered quantum dots

We investigate the ground-state energy and spin of disordered quantum dots using spin-density-functional theory. Fluctuations of addition energies (Coulomb-blockade peak spacings) do not scale with average addition energy but remain proportional to level spacing. With increasing interaction strength, the even-odd alternation of addition energies disappears, and the probability of non-minimal spin increases, but never exceeds 50%. Within a two-orbital model, we show that the off-diagonal Coulomb matrix elements help stabilize a ground state of minimal spin.Comment: 10 pages, 2 figure

Expansion algorithm for the density matrix

A purification algorithm for expanding the single-particle density matrix in terms of the Hamiltonian operator is proposed. The scheme works with a predefined occupation and requires less than half the number of matrix-matrix multiplications compared to existing methods at low (90%) occupancy. The expansion can be used with a fixed chemical potential in which case it is an asymmetric generalization of and a substantial improvement over grand canonical McWeeny purification. It is shown that the computational complexity, measured as number of matrix multiplications, essentially is independent of system size even for metallic materials with a vanishing band gap.Comment: 5 pages, 4 figures, to appear in Phys. Rev.

Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)

Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a heterostructure with (i) a misfit dislocation network pinned at the interface and (ii) reconstructed dislocation cores with a carbon substoichiometry is found to be the most stable one. The importance of the slab approximation in first-principles calculations is discussed and estimated by combining classical potential techniques and elasticity theory. For the most stable configuration, an estimate of the interface energy is given. Finally, the electronic structure is investigated and discussed in relation with the dislocation array structure. Interface states, localized in the heterostructure gap and located on dislocation cores, are identified

Density functional theory of spin-polarized disordered quantum dots

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find a convolution of the Wigner-Dyson distribution, expected for noniteracting electrons, with a narrower Gaussian distribution due to interactions. The tird moment of the total distribution is independent of interactions, and so is predicted to decrease by a factor of 0.405 upon application of a magnetic field which transforms from the Gaussian orthogonal to the Gaussian unitary ensemble.Comment: 13 pages, 2 figure

Quantum lattice dynamical effects on the single-particle excitations in 1D Mott and Peierls insulators

As a generic model describing quasi-one-dimensional Mott and Peierls insulators, we investigate the Holstein-Hubbard model for half-filled bands using numerical techniques. Combining Lanczos diagonalization with Chebyshev moment expansion we calculate exactly the photoemission and inverse photoemission spectra and use these to establish the phase diagram of the model. While polaronic features emerge only at strong electron-phonon couplings, pronounced phonon signatures, such as multi-quanta band states, can be found in the Mott insulating regime as well. In order to corroborate the Mott to Peierls transition scenario, we determine the spin and charge excitation gaps by a finite-size scaling analysis based on density-matrix renormalization group calculations.Comment: 5 pages, 5 figure

Pairing in Cu-O Models: Clues of Joint Electron-Phonon and Electron-Electron Interactions

We discuss a many-electron Hamiltonian with Hubbard-like repulsive interaction and linear coupling to the phonon branches, having the Cu-O plane of the superconducting cuprates as a paradigm. A canonical transformation extracts an effective two-body problem from the many-body theory. As a prototype system we study the \cu cluster, which yields electronic pairing in the Hubbard model; moreover, a standard treatment of the Jahn-Teller effect predicts distortions that destroy electronic pairing. Remarkably, calculations that keep all the electronic spectrum into account show that vibrations are likely to be synergic with electronic pairing, if the coupling to half-breathing modes predominates, as experiments suggest.Comment: 4 pages, 3 figures, accepted by Phys. Rev.

Electromagnetic characteristics of bilayer quantum Hall systems in the presence of interlayer coherence and tunneling

The electromagnetic characteristics of bilayer quantum Hall systems in the presence of interlayer coherence and tunneling are studied by means of a pseudospin-texture effective theory and an algebraic framework of the single-mode approximation, with emphasis on clarifying the nature of the low-lying neutral collective mode responsible for interlayer tunneling phenomena. A long-wavelength effective theory, consisting of the collective mode as well as the cyclotron modes, is constructed. It is seen explicitly from the electromagnetic response that gauge invariance is kept exact, this implying, in particular, the absence of the Meissner effect in bilayer systems. Special emphasis is placed on exploring the advantage of looking into quantum Hall systems through their response; in particular, subtleties inherent to the standard Chern-Simons theories are critically examined.Comment: 9 pages, Revtex, to appear in Phys. Rev.

Magnetic phenomena in 5d transition metal nanowires

We have carried out fully relativistic full-potential, spin-polarized, all-electron density-functional calculations for straight, monatomic nanowires of the 5d transition and noble metals Os, Ir, Pt and Au. We find that, of these metal nanowires, Os and Pt have mean-field magnetic moments for values of the bond length at equilibrium. In the case of Au and Ir, the wires need to be slightly stretched in order to spin polarize. An analysis of the band structures of the wires indicate that the superparamagnetic state that our calculations suggest will affect the conductance through the wires -- though not by a large amount -- at least in the absence of magnetic domain walls. It should thus lead to a characteristic temperature- and field dependent conductance, and may also cause a significant spin polarization of the transmitted current.Comment: 7 pages, 5 figure

Spin Stiffness of Mesoscopic Quantum Antiferromagnets

We study the spin stiffness of a one-dimensional quantum antiferromagnet in the whole range of system sizes $L$ and temperatures $T$. We show that for integer and half-odd integer spin case the stiffness differs fundamentally in its $L$ and $T$ dependence, and that in the latter case the stiffness exhibits a striking dependence on the parity of the number of sites. Integer spin chains are treated in terms of the non-linear sigma model, while half-odd integer spin chains are discussed in a renormalization group approach leading to a Luttinger liquid with Aharonov-Bohm type boundary conditions.Comment: 12 pages, LaTe