Optimizing Hartree-Fock orbitals by the density-matrix renormalization group

We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals.Comment: published version, 4 pages, 4 figure

Inelastic Effects in Low-Energy Electron Reflectivity of Two-dimensional Materials

A simple method is proposed for inclusion of inelastic effects (electron absorption) in computations of low-energy electron reflectivity (LEER) spectra. The theoretical spectra are formulated by matching of electron wavefunctions obtained from first-principles computations in a repeated vacuum-slab-vacuum geometry. Inelastic effects are included by allowing these states to decay in time in accordance with an imaginary term in the potential of the slab, and by mixing of the slab states in accordance with the same type of distribution as occurs in a free-electron model. LEER spectra are computed for various two-dimensional materials, including free-standing multilayer graphene, graphene on copper substrates, and hexagonal boron nitride (h-BN) on cobalt substrates.Comment: 21 pages, 7 figure

Anderson localization in generalized discrete time quantum walks

We study Anderson localization in a generalized discrete time quantum walk - a unitary map related to a Floquet driven quantum lattice. It is controlled by a quantum coin matrix which depends on four angles with the meaning of potential and kinetic energy, and external and internal synthetic flux. Such quantum coins can be engineered with microwave pulses in qubit chains. The ordered case yields a two-band eigenvalue structure on the unit circle which becomes completely flat in the limit of vanishing kinetic energy. Disorder in the external magnetic field does not impact localization. Disorder in all the remaining angles yields Anderson localization. In particular, kinetic energy disorder leads to logarithmic divergence of the localization length at spectral symmetry points. Strong disorder in potential and internal magnetic field energies allows to obtain analytical expressions for spectrally independent localization length which is highly useful for various applications.Comment: 11 pages, 14 figure

Hadronic Transition chi(c1)(1P) to eta(c) plus two pions at the Beijing Spectrometer BES and the Cornell CLEO-c

Hadronic transitions of the chi(cj)(1P) states have not been studied yet. We calculate the rate of the hadronic transition chi(c1)(1P) to eta(c) plus two pions in the framework of QCD multipole expansion. We show that this process can be studied experimentally at the upgraded Beijing Spectrometer BES III and the Cornell CLEO-c.Comment: 6 pages RevTex4(two-column). Version published in Phys. Rev. D 75, 054019 (2007

Dependence of the flux creep activation energy on current density and magnetic field for MgB2 superconductor

Systematic ac susceptibility measurements have been performed on a MgB$_2$ bulk sample. We demonstrate that the flux creep activation energy is a nonlinear function of the current density $U(j)\propto j^{-0.2}$, indicating a nonlogarithmic relaxation of the current density in this material. The dependence of the activation energy on the magnetic field is determined to be a power law $U(B)\propto B^{-1.33}$, showing a steep decline in the activation energy with the magnetic field, which accounts for the steep drop in the critical current density with magnetic field that is observed in MgB$_2$. The irreversibility field is also found to be rather low, therefore, the pinning properties of this new material will need to be enhanced for practical applications.Comment: 11 pages, 6 figures, Revtex forma

Effect of disorder with long-range correlation on transport in graphene nanoribbon

Transport in disordered armchair graphene nanoribbons (AGR) with long-range correlation between quantum wire contact is investigated by transfer matrix combined with Landauer's formula. Metal-insulator transition is induced by disorder in neutral AGR. Thereinto, the conductance is one conductance quantum for metallic phase and exponentially decays otherwise when the length of AGR is infinity and far longer than its width. Similar to the case of long-range disorder, the conductance of neutral AGR first increases and then decreases while the conductance of doped AGR monotonically decreases, as the disorder strength increases. In the presence of strong disorder, the conductivity depends monotonically and non-monotonically on the aspect ratio for heavily doped and slightly doped AGR respectively.Comment: 6 pages, 8 figures; J. Phys: Condensed Matter (May 2012

Radiative and Collisional Jet Energy Loss in a Quark-Gluon Plasma

We calculate radiative and collisional energy loss of hard partons traversing the quark-gluon plasma created at RHIC and compare the respective size of these contributions. We employ the AMY formalism for radiative energy loss and include additionally energy loss by elastic collisions. Our treatment of both processes is complete at leading order in the coupling, and accounts for the probabilistic nature of jet energy loss. We find that a solution of the Fokker-Planck equation for the probability density distributions of partons is necessary for a complete calculation of the nuclear modification factor $R_{AA}$ for pion production in heavy ion collisions. It is found that the magnitude of $R_{AA}$ is sensitive to the inclusion of both collisional and radiative energy loss, while the average energy is less affected by the addition of collisional contributions. We present a calculation of $R_{AA}$ for $\pi^0$ at RHIC, combining our energy loss formalism with a relativistic (3+1)-dimensional hydrodynamic description of the thermalized medium.Comment: 4 pages, 4 figures, contributed to Quark Matter 2008, Jaipur, Indi

Plaquette order and deconfined quantum critical point in the spin-1 bilinear-biquadratic Heisenberg model on the honeycomb lattice

We have precisely determined the ground state phase diagram of the quantum spin-1 bilinear-biquadratic Heisenberg model on the honeycomb lattice using the tensor renormalization group method. We find that the ferromagnetic, ferroquadrupolar, and a large part of the antiferromagnetic phases are stable against quantum fluctuations. However, around the phase where the ground state is antiferroquadrupolar ordered in the classical limit, quantum fluctuations suppress completely all magnetic orders, leading to a plaquette order phase which breaks the lattice symmetry but preserves the spin SU(2) symmetry. On the evidence of our numerical results, the quantum phase transition between the antiferromagnetic phase and the plaquette phase is found to be either a direct second order or a very weak first order transition.Comment: 6 pages, 9 figures, published versio