35 research outputs found
Disorder and superconductivity : a new phase of bi-particle localized states
We study the two-dimensional, disordered, attractive Hubbard model by the
projector quantum Monte Carlo method and Bogoliubov - de Gennes mean-field
theory. Our results for the ground state show the appearance of a new phase
with charge localization in the metallic regime of the non-interacting model.
Contrary to the common lore, we demonstrate that mean-field theory fails to
predict this phase and is unable to describe the correct physical picture in
this regime.Comment: revtex, 4 pages, 3 figure
Variational Monte Carlo and Configurational Interaction Studies of and its Fragments
The molecule and its fragments are studied using Configuration
Interaction (CI) and Variational Monte Carlo (VMC) techniques, within the
Hubbard model. Using benzene as a test case, we compare the results of the
approximate calculations with exact calculations. The fragments of
studied are pyracylene, fluoranthene and corannulene. The energies, bond
orders, spin-spin and charge-correlation functions of these systems are
obtained for various values of the Hubbard parameter, . The analysis of bond
orders and correlation functions of these individual molecules allow us to
visualise pyracylene as a naphthalene unit with two ethylenic moieties and
fluoranthene as weakly bridged benzene and naphthalene units. Corannulene is
the largest fragment of that we have studied. The hexagon-hexagon(h-h)
bond orders are slightly larger than those of the hexagon-pentagon bonds(h-p),
a feature also found in other fragments. We also find bonds between two
co-ordinated carbon sites to be stronger than bonds involving three coordinated
carbon sites. In , the h-h bonds are stronger than in corannulene and
the h-p bonds weaker than in corannulene for all correlation strengths.
Introducing bond alternation in the buckyball enhances this difference.Comment: 42 pages, 5 figures available on request, to appear in J. Phys. Che
Transition to an Insulating Phase Induced by Attractive Interactions in the Disordered Three-Dimensional Hubbard Model
We study numerically the interplay of disorder and attractive interactions
for spin-1/2 fermions in the three-dimensional Hubbard model. The results
obtained by projector quantum Monte Carlo simulations show that at moderate
disorder, increasing the attractive interaction leads to a transition from
delocalized superconducting states to the insulating phase of localized pairs.
This transition takes place well within the metallic phase of the
single-particle Anderson model.Comment: revtex, 4 pages, 3 figure
Estimation of properties of low-lying excited states of Hubbard models : a multi-configurational symmetrized projector quantum Monte Carlo approach
We present in detail the recently developed multi-configurational symmetrized
projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard
model. We describe the implementation of the Monte Carlo method for a
multi-configurational trial wavefunction. We give a detailed discussion of
issues related to the symmetry of the projection procedure which validates our
Monte Carlo procedure for excited states and leads naturally to the idea of
symmetrized sampling for correlation functions, developed earlier in the
context of ground state simulations. It also leads to three possible averaging
schemes. We have analyzed the errors incurred in these various averaging
procedures and discuss and detail the preferred averaging procedure for
correlations that do not have the full symmetry of the Hamiltonian. We study
the energies and correlation functions of the low-lying excited states of the
half-filled Hubbard model in 1-D. We have used this technique to study the
pair-binding energies of two holes in and systems, which compare
well the Bethe ansatz data of Fye, Martins and Scalettar. We have also studied
small clusters amenable to exact diagonalization studies in 2-D and have
reproduced their energies and correlation functions by the MSPQMC method. We
identify two ways in which a multiconfigurational trial wavefunction can lead
to a negative sign problem. We observe that this effect is not severe in 1-D
and tends to vanish with increasing system size. We also note that this does
not enhance the severity of the sign problem in two dimensions.Comment: 29 pages, 2 figures available on request, submitted to Phys. Rev.
Structural Instability in Polyacene : A Projector Quantum Monte Carlo Study
We have studied polyacene within the Hubbard model to explore the effect of
electron correlations on the Peierls' instability in a system marginally away
from one-dimension. We employ the projector quantum Monte Carlo method to
obtain ground state estimates of the energy and various correlation functions.
We find strong similarities between polyacene and polyacetylene which can be
rationalized from the real-space valence-bond arguments of Mazumdar and Dixit.
Electron correlations tend to enhance the Peierls' instability in polyacene.
This enhancement appears to attain a maximum at and the maximum
shifts to larger values when the alternation parameter is increased. The system
shows no tendency to destroy the imposed bond-alternation pattern, as evidenced
by the bond-bond correlations. The cis- distortion is seen to be favoured over
the trans- distortion. The spin-spin correlations show that undistorted
polyacene is susceptible to a SDW distortion for large interaction strength.
The charge-charge correlations indicate the absence of a CDW distortion for the
parameters studied.Comment: 13 pages, 10 figures available on reques
Delocalizing effect of the Hubbard repulsion for electrons on a two-dimensional disordered lattice
We study numerically the ground-state properties of the repulsive Hubbard
model for spin-1/2 electrons on two-dimensional lattices with disordered
on-site energies. The projector quantum Monte Carlo method is used to obtain
very accurate values of the ground-state charge density distributions with
and particles. The difference in these charge densities allows us
to study the localization properties of an added particle. The results obtained
at quarter-filling on finite clusters show that the Hubbard repulsion has a
strong delocalizing effect on the electrons in disordered 2D lattices. However,
numerical restrictions do not allow us to reach a definite conclusion about the
existence of a metal-insulator transition in the thermodynamic limit in
two-dimensions.Comment: revtex, 7 pages, 7 figure
Ground state properties of the 2D disordered Hubbard model
We study the ground state of the two-dimensional (2D) disordered Hubbard
model by means of the projector quantum Monte Carlo (PQMC) method. This
approach allows us to investigate the ground state properties of this model for
lattice sizes up to , at quarter filling, for a broad range of
interaction and disorder strengths. Our results show that the ground state of
this system of spin-1/2 fermions remains localised in the presence of the
short-ranged Hubbard interaction.Comment: 7 pages, 9 figure
Transition to an Insulating Phase Induced by Attractive Interactions in the Disordered Three-Dimensional Hubbard Model
We study numerically the interplay of disorder and attractive interactions
for spin-1/2 fermions in the three-dimensional Hubbard model. The results
obtained by projector quantum Monte Carlo simulations show that at moderate
disorder, increasing the attractive interaction leads to a transition from
delocalized superconducting states to the insulating phase of localized pairs.
This transition takes place well within the metallic phase of the
single-particle Anderson model.Comment: revtex, 4 pages, 3 figure
Structural and Electronic Instabilities in Polyacenes: Density Matrix Renormalization Group Study of a Long--Range Interacting Model
We have carried out Density Matrix Renormalization Group (DMRG) calculations
on the ground state of long polyacene oligomers within a Pariser-Parr-Pople
(PPP) Hamiltonian. The PPP model includes long-range electron correlations
which are required for physically realistic modeling of conjugated polymers. We
have obtained the ground state energy as a function of the dimerization
and various correlation functions and structure factors for
. From energetics, we find that while the nature of the Peierls'
instabilityin polyacene is conditional and strong electron correlations enhance
the dimerization. The {\it cis} form of the distortion is favoured over the
{\it trans} form. However, from the analysis of correlation functions and
associated structure factors, we find that polyacene is not susceptible to the
formation of a bond order wave (BOW), spin density wave (SDW) or a charge
density wave (CDW) in the ground state.Comment: 31 pages, latex, 13 figure