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 $BaCo_{0.9}Ni_{0.1}S_{1.97}$. 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 $2\Delta$, and also may give rise to additional surface plasmon modes above $2\Delta$. The interplay between the bulk and surface contribution is strongly dependent on the momentum transfer $q_\parallel$ 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 $2\Delta$ for relatively large $q_\parallel\sim 0.1\Delta/v_F$. 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$_2$ from first-principles density-functional theory (DFT) calculations and neutron scattering measurements. Our calculated elastic constants ($c_{11}$ = 641 GPa, $c_{12}$ = 159 GPa, $c_{13}$ = 128 GPa, $c_{33}$ = 1037 GPa, and $c_{44}$ = 271 GPa), bulk modulus ($B$ $\approx$ 350 GPa) and hardness ($H$ $\approx$ 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$_2$. The thermal expansion coefficients, calculated within the quasi-harmonic approximation and measured by neutron powder diffraction, are found to be nearly isotropic in $a$ and $c$ 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