118,423 research outputs found
Efficient Monte Carlo Methods for Cyclic Peptides
We present a new, biased Monte Carlo scheme for simulating complex, cyclic
peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and
side-chain atoms are equilibrated with a look-ahead configurational bias Monte
Carlo. Parallel tempering is shown to be an important ingredient in the
construction of an efficient approach.Comment: LaTeX source, 10 EPS figures, to appear in Molecular Physic
Novel dynamical effects and glassy response in strongly correlated electronic system
We find an unconventional nucleation of low temperature paramagnetic metal
(PMM) phase with monoclinic structure from the matrix of high-temperature
antiferromagnetic insulator (AFI) phase with tetragonal structure in strongly
correlated electronic system . Such unconventional
nucleation leads to a decease in resistivity by several orders with relaxation
at a fixed temperature without external perturbation. The novel dynamical
process could arise from the competition of strain fields, Coulomb
interactions, magnetic correlations and disorders. Such competition may
frustrate the nucleation, giving rise to a slow, nonexponential relaxation and
"physical aging" behavior.Comment: 5 pages, 4 figure
Surface Contribution to Raman Scattering from Layered Superconductors
Generalizing recent work, the Raman scattering intensity from a semi-infinite
superconducting superlattice is calculated taking into account the surface
contribution to the density response functions. Our work makes use of the
formalism of Jain and Allen developed for normal superlattices. The surface
contributions are shown to strongly modify the bulk contribution to the
Raman-spectrum line shape below , and also may give rise to additional
surface plasmon modes above . The interplay between the bulk and
surface contribution is strongly dependent on the momentum transfer
parallel to layers. However, we argue that the scattering
cross-section for the out-of-phase phase modes (which arise from interlayer
Cooper pair tunneling) will not be affected and thus should be the only
structure exhibited in the Raman spectrum below for relatively large
. The intensity is small but perhaps observable.Comment: 14 pages, RevTex, 6 figure
Electronic, dynamical, and thermal properties of ultra-incompressible superhard rhenium diboride: A combined first-principles and neutron scattering study
Rhenium diboride is a recently recognized ultra-incompressible superhard
material. Here we report the electronic (e), phonon (p), e-p coupling and
thermal properties of ReB from first-principles density-functional theory
(DFT) calculations and neutron scattering measurements. Our calculated elastic
constants ( = 641 GPa, = 159 GPa, = 128 GPa,
= 1037 GPa, and = 271 GPa), bulk modulus ( 350 GPa) and
hardness ( 46 GPa) are in good agreement with the reported
experimental data. The calculated phonon density of states (DOS) agrees very
well with our neutron vibrational spectroscopy result. Electronic and phonon
analysis indicates that the strong covalent B-B and Re-B bonding is the main
reason for the super incompressibility and hardness of ReB. The thermal
expansion coefficients, calculated within the quasi-harmonic approximation and
measured by neutron powder diffraction, are found to be nearly isotropic in
and directions and only slightly larger than that of diamond in terms of
magnitude. The excellent agreement found between calculations and experimental
measurements indicate that first-principles calculations capture the main
interactions in this class of superhard materials, and thus can be used to
search, predict, and design new materials with desired properties.Comment: submitted to pr
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