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

On defining partition entropy by inequalities

Partition entropy is the numerical metric of uncertainty within a partition of a finite set, while conditional entropy measures the degree of difficulty in predicting a decision partition when a condition partition is provided. Since two direct methods exist for defining conditional entropy based on its partition entropy, the inequality postulates of monotonicity, which conditional entropy satisfies, are actually additional constraints on its entropy. Thus, in this paper partition entropy is defined as a function of probability distribution, satisfying all the inequalities of not only partition entropy itself but also its conditional counterpart. These inequality postulates formalize the intuitive understandings of uncertainty contained in partitions of finite sets.We study the relationships between these inequalities, and reduce the redundancies among them. According to two different definitions of conditional entropy from its partition entropy, the convenient and unified checking conditions for any partition entropy are presented, respectively. These properties generalize and illuminate the common nature of all partition entropies

Mixed-Spin Pairing Condensates in Heavy Nuclei

We show that the Bogoliubov-de Gennes equations for nuclear ground-state wave functions support solutions in which the condensate has a mixture of spin-singlet and spin-triplet pairing. We find that such mixed-spin condensates do not occur when there are equal numbers of neutrons and protons, but only when there is an isospin imbalance. Using a phenomenological Hamiltonian, we predict that such nuclei may occur in the physical region within the proton dripline. We also solve the Bogoliubov-de Gennes equations with variable constraints on the spin-singlet and spin-triplet pairing amplitudes. For nuclei that exhibit this new pairing behavior, the resulting energy surface can be rather soft, suggesting that there may be low-lying excitations associated with the spin mixing.Comment: 4+ pages, 3 figures, 1 table; 1 reference added; v2 corresponds to the published versio

Intruder level and deformation in the SD-pair shell model

The influence of the intruder level on nuclear deformation is studied within the framework of the nucleon-pair shell model truncated to an SD-pair subspace. The results suggest that the intruder level has a tendency to soften the deformation and plays an important role in determining the onset of rotational behavior.Comment: 2 input TeX files, 2 figures, submitted to Phys. Lett.

Spin-triplet pairing in large nuclei

The nuclear pairing condensate is expected to change character from spin-singlet to spin-triplet when the nucleus is very large and the neutron and proton numbers $Z,N$ are equal. We investigate the transition between these two phases within the framework of the Hartree-Fock-Bogoliubov equations, using a zero-range interaction to generate the pairing. We confirm that extremely large nucleus would indeed favor triplet pairing condensates, with the Hamiltonian parameters taken from known systematics. The favored phase is found to depend on the specific orbitals at the Fermi energy. The smallest nuclei with a well-developed spin-triplet condensate are in the mass region A ~ 130-140.Comment: 8 pages, 2 figures, 2 table

Improved lattice QCD with quarks: the 2 dimensional case

QCD in two dimensions is investigated using the improved fermionic lattice Hamiltonian proposed by Luo, Chen, Xu, and Jiang. We show that the improved theory leads to a significant reduction of the finite lattice spacing errors. The quark condensate and the mass of lightest quark and anti-quark bound state in the strong coupling phase (different from t'Hooft phase) are computed. We find agreement between our results and the analytical ones in the continuum.Comment: LaTeX file (including text + 10 figures

Charge redistribution in the formation of one-dimensional lithium wires on Cu(001)

We describe the formation of one-dimensional lithium wires on a Cu(001) substrate, providing an atomic-scale description of the onset of metallization in this prototypical adsorption system. A combination of helium atom scattering and density-functional theory reveals pronounced changes in the electronic charge distribution on the formation of the c(5√2×√2)R45° Li/Cu(001) structure, as in-plane bonds are created. Charge donation from Li-substrate bonds is found to facilitate the formation of stable, bonded, and depolarized chains of Li adatoms that coexist with an interleaved phase of independent adatoms. The resultant overlayer has a commensurate charge distribution and lattice modulations but differs fundamentally from structurally similar charge-density wave systems

Six-dimensional weak-strong simulations of head-on beam-beam compensation in RHIC

To compensate the large beam-beam tune spread and beam-beam resonance driving terms in the polarized proton operation in the Relativistic Heavy Ion Collider (RHIC), we will introduce a low-energy DC electron beam into each ring to collide head-on with the opposing proton beam. The device to provide the electron beam is called an electron lens. In this article, using a 6-D weak-strong-beam-beam interaction simulation model, we investigate the effects of head-on beam-beam compensation with electron lenses on the proton beam dynamics in the RHIC 250 GeV polarized proton operation. This article is abridged from the published article [1].Comment: 5 pages, contribution to the ICFA Mini-Workshop on Beam-Beam Effects in Hadron Colliders, CERN, Geneva, Switzerland, 18-22 Mar 201

Thermal Hall Conductivity as a Probe of Gap Structure in Multi-band Superconductors: The Case of Ba1−xKxFe2As2\rm Ba_{1-x}K_xFe_2As_2

The sign and profile of the thermal Hall conductivity $\kappa_{xy}$ gives important insights into the gap structure of multi-band superconductors. With this perspective, we have investigated $\kappa_{xy}$ and the thermal conductivity $\kappa_{xx}$ in $\rm Ba_{1-x}K_xFe_2As_2$ which display large peak anomalies in the superconducting state. The anomalies imply that a large hole-like quasiparticle (qp) population exists below the critical temperature $T_c$. We show that the qp mean-free-path inferred from $\kappa_{xx}$ reproduces the observed anomaly in $\kappa_{xy}$, providing a consistent estimate of a large qp population. Further, we demonstrate that the hole-like signal is consistent with a theoretical scenario where despite potentially large gap variations on the electron pockets, the minimal homogeneous gap of the superconducting phase resides at a hole pocket. Implications for probing the gap structure in the broader class of pnictide superconductors are discussed.Comment: 5 pages, 4 figures. Orientation significantly updated from previous (0811.4668v1) reflecting new theoretical understanding of experimental results and physical implications. Introduction, discussion, and figures updated including additional figure for model calculatio