288 research outputs found
Quantum Monte Carlo and exact diagonalization study of a dynamic Hubbard model
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of
freedom is studied by numerical techniques. The model is one in the class of
that describe the relaxation of an atomic orbital
upon double electron occupancy due to electron-electron interactions. We study
the parameter regime where pairing occurs in this model by exact
diagonalization of small clusters. World line quantum Monte Carlo simulations
support the results of exact diagonalization for larger systems and show that
kinetic energy is lowered when pairing occurs. The qualitative physics of this
model and others in its class, obtained through approximate analytic
calculations, is that superconductivity occurs through hole undressing even in
parameter regimes where the effective on-site interaction is strongly
repulsive. Our numerical results confirm the expected qualitative behavior, and
show that pairing will occur in a substantially larger parameter regime than
predicted by the approximate low energy effective Hamiltonian.Comment: Some changes made in response to referees comments. To be published
in Phys.Rev.
Electronic dynamic Hubbard model: exact diagonalization study
A model to describe electronic correlations in energy bands is considered.
The model is a generalization of the conventional Hubbard model that allows for
the fact that the wavefunction for two electrons occupying the same Wannier
orbital is different from the product of single electron wavefunctions. We
diagonalize the Hamiltonian exactly on a four-site cluster and study its
properties as function of band filling. The quasiparticle weight is found to
decrease and the quasiparticle effective mass to increase as the electronic
band filling increases, and spectral weight in one- and two-particle spectral
functions is transfered from low to high frequencies as the band filling
increases. Quasiparticles at the Fermi energy are found to be more 'dressed'
when the Fermi level is in the upper half of the band (hole carriers) than when
it is in the lower half of the band (electron carriers). The effective
interaction between carriers is found to be strongly dependent on band filling
becoming less repulsive as the band filling increases, and attractive near the
top of the band in certain parameter ranges. The effective interaction is most
attractive when the single hole carriers are most heavily dressed, and in the
parameter regime where the effective interaction is attractive, hole carriers
are found to 'undress', hence become more like electrons, when they pair. It is
proposed that these are generic properties of electronic energy bands in solids
that reflect a fundamental electron-hole asymmetry of condensed matter. The
relation of these results to the understanding of superconductivity in solids
is discussed.Comment: Small changes following referee's comment
Signalling paediatric side effects using an ensemble of simple study designs
Background: Children are frequently prescribed medication `o-label', meaning there has not been sucient testing of the medication to determine its safety or eectiveness. The main reason this safety knowledge is lacking is due to
ethical restrictions that prevent children from being included in the majority of clinical trials.
Methods: Multiple measures of association are calculated for each drug and medical event pair and these are used as features that are fed into a classifier to determine the likelihood of the drug and medical event pair corresponding to an adverse drug reaction. The classier is trained using known adverse drug reactions or known non-adverse drug reaction relationships.
Results: The novel ensemble framework obtained a false positive rate of 0:149, a sensitivity of 0:547 and a specificity of 0:851 when implemented on a reference set
of drug and medical event pairs. The novel framework consistently outperformed each individual simple study design.
Conclusion: This research shows that it is possible to exploit the mechanism of causality and presents a framework for signalling adverse drug reactions eectively
A novel semi-supervised algorithm for rare prescription side effect discovery
Drugs are frequently prescribed to patients with the aim of improving each
patient's medical state, but an unfortunate consequence of most prescription
drugs is the occurrence of undesirable side effects. Side effects that occur in
more than one in a thousand patients are likely to be signalled efficiently by
current drug surveillance methods, however, these same methods may take decades
before generating signals for rarer side effects, risking medical morbidity or
mortality in patients prescribed the drug while the rare side effect is
undiscovered. In this paper we propose a novel computational meta-analysis
framework for signalling rare side effects that integrates existing methods,
knowledge from the web, metric learning and semi-supervised clustering. The
novel framework was able to signal many known rare and serious side effects for
the selection of drugs investigated, such as tendon rupture when prescribed
Ciprofloxacin or Levofloxacin, renal failure with Naproxen and depression
associated with Rimonabant. Furthermore, for the majority of the drug
investigated it generated signals for rare side effects at a more stringent
signalling threshold than existing methods and shows the potential to become a
fundamental part of post marketing surveillance to detect rare side effects
Metallic ferromagnetism without exchange splitting
In the band theory of ferromagnetism there is a relative shift in the
position of majority and minority spin bands due to the self-consistent field
due to opposite spin electrons. In the simplest realization, the Stoner model,
the majority and minority spin bands are rigidly shifted with respect to each
other. Here we consider models at the opposite extreme, where there is no
overall shift of the energy bands. Instead, upon spin polarization one of the
bands broadens relative to the other. Ferromagnetism is driven by the resulting
gain in kinetic energy. A signature of this class of mechanisms is that a
transfer of spectral weight in optical absorption from high to low frequencies
occurs upon spin polarization. We show that such models arise from generalized
tight binding models that include off-diagonal matrix elements of the Coulomb
interaction. For certain parameter ranges it is also found that reentrant
ferromagnetism occurs. We examine properties of these models at zero and finite
temperatures, and discuss their possible relevance to real materials
The Hubbard model with smooth boundary conditions
We apply recently developed smooth boundary conditions to the quantum Monte
Carlo simulation of the two-dimensional Hubbard model. At half-filling, where
there is no sign problem, we show that the thermodynamic limit is reached more
rapidly with smooth rather than with periodic or open boundary conditions. Away
from half-filling, where ordinarily the simulation cannot be carried out at low
temperatures due to the existence of the sign problem, we show that smooth
boundary conditions allow us to reach significantly lower temperatures. We
examine pairing correlation functions away from half-filling in order to
determine the possible existence of a superconducting state. On a
lattice for , at a filling of and an inverse
temperature of , we did find enhancement of the -wave correlations
with respect to the non-interacting case, a possible sign of -wave
superconductivity.Comment: 16 pages RevTeX, 9 postscript figures included (Figure 1 will be
faxed on request
Rigorous results on superconducting ground states for attractive extended Hubbard models
We show that the exact ground state for a class of extended Hubbard models
including bond-charge, exchange, and pair-hopping terms, is the Yang
"eta-paired" state for any non-vanishing value of the pair-hopping amplitude,
at least when the on-site Coulomb interaction is attractive enough and the
remaining physical parameters satisfy a single constraint. The ground state is
thus rigorously superconducting. Our result holds on a bipartite lattice in any
dimension, at any band filling, and for arbitrary electron hopping.Comment: 12 page
Correlated hopping of electrons: Effect on the Brinkman-Rice transition and the stability of metallic ferromagnetism
We study the Hubbard model with bond-charge interaction (`correlated
hopping') in terms of the Gutzwiller wave function. We show how to express the
Gutzwiller expectation value of the bond-charge interaction in terms of the
correlated momentum-space occupation. This relation is valid in all spatial
dimensions. We find that in infinite dimensions, where the Gutzwiller
approximation becomes exact, the bond-charge interaction lowers the critical
Hubbard interaction for the Brinkman-Rice metal-insulator transition. The
bond-charge interaction also favors ferromagnetic transitions, especially if
the density of states is not symmetric and has a large spectral weight below
the Fermi energy.Comment: 5 pages, 3 figures; minor changes, published versio
A novel FLEX supplemented QMC approach to the Hubbard model
This paper introduces a novel ansatz-based technique for solution of the
Hubbard model over two length scales. Short range correlations are treated
exactly using a dynamical cluster approximation QMC simulation, while
longer-length-scale physics requiring larger cluster sizes is incorporated
through the introduction of the fluctuation exchange (FLEX) approximation. The
properties of the resulting hybrid scheme are examined, and the description of
local moment formation is compared to exact results in 1D. The effects of
electron-electron coupling and electron doping on the shape of the
Fermi-surface are demonstrated in 2D. Causality is examined in both 1D and 2D.
We find that the scheme is successful if QMC clusters of are used
(with sufficiently high temperatures in 1D), however very small QMC clusters of
lead to acausal results
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