3,221 research outputs found
Generalized-ensemble Monte carlo method for systems with rough energy landscape
We present a novel Monte Carlo algorithm which enhances equilibrization of
low-temperature simulations and allows sampling of configurations over a large
range of energies. The method is based on a non-Boltzmann probability weight
factor and is another version of the so-called generalized-ensemble techniques.
The effectiveness of the new approach is demonstrated for the system of a small
peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include
Backbone and Sidechain Ordering in a small Protein
We investigate the relation between backbone and side-chain ordering in a
small protein. For this purpos e we have performed multicanonical simulations
of the villin headpiece subdomain HP-36, an often used to y model in protein
studies. Concepts of circular statistics are introduced to analyze side-chain
fluctuations. In contrast to earlier studies on homopolypeptides (Wei et al.,
J. Phys. Chem. B, 111 (2007) 4244) we do not find collective effects leading to
a separate transition. Rather, side-chain ordering is spread over a wide
temperature range. Our results indicate a thermal hierarchy of ordering events,
with side-chain ordering appearing at temperatures below the helix-coil
transition but above the folding transition. We conjecture that this thermal
hierarchy reflects an underlying temporal order, and that side-chain ordering
facilitates the search for the correct backbone topology.Comment: accepted in J. Chem. Phy
The role of the spin in quasiparticle interference
Quasiparticle interference patterns measured by scanning tunneling microscopy
(STM) can be used to study the local electronic structure of metal surfaces and
high temperature superconductors. Here, we show that even in non-magnetic
systems the spin of the quasiparticles can have a profound effect on the
interference patterns. On Bi(110), where the surface state bands are not
spin-degenerate, the patterns are not related to the dispersion of the
electronic states in a simple way. In fact, the features which are expected for
the spin-independent situation are absent and the observed interference
patterns can only be interpreted by taking spin-conserving scattering events
into account.Comment: 4 pages, 2 figure
Inequivalent routes across the Mott transition in V2O3 explored by X-ray absorption
The changes in the electronic structure of V2O3 across the metal-insulator
transition induced by temperature, doping and pressure are identified using
high resolution x-ray absorption spectroscopy at the V pre K-edge. Contrary to
what has been taken for granted so far, the metallic phase reached under
pressure is shown to differ from the one obtained by changing doping or
temperature. Using a novel computational scheme, we relate this effect to the
role and occupancy of the a1g orbitals. This finding unveils the inequivalence
of different routes across the Mott transition in V2O
A family case of fertile human 45,X,psu dic(15;Y) males
We report on a familial case including four male probands from three generations with a 45,X,psu dic(15;Y)(p11.2;q12) karyotype. 45,X is usually associated with a female phenotype and only rarely with maleness, due to translocation of small Y chromosomal fragments to autosomes. These male patients are commonly infertile because of missing azoospermia factor regions from the Y long arm. In our familial case we found a pseudodicentric translocation chromosome, that contains almost the entire chromosomes 15 and Y. The translocation took place in an unknown male ancestor of our probands and has no apparent effect on fertility and phenotype of the carrier. FISH analysis demonstrated the deletion of the pseudoautosomal region 2 (PAR2) from the Y chromosome and the loss of the nucleolus organizing region (NOR) from chromosome 15. The formation of the psu dic(15;Y) chromosome is a reciprocal event to the formation of the satellited Y chromosome (Yqs). Statistically, the formation of 45,X,psu dic(15;Y) (p11.2;q12) is as likely as the formation of Yqs. Nevertheless, it has not been described yet. This can be explained by the dicentricity of this translocation chromosome that usually leads to mitotic instability and meiotic imbalances. A second event, a stable inactivation of one of the two centromeres is obligatory to enable the transmission of the translocation chromosome and thus a stably reduced chromosome number from father to every son in this family
Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
Using the local density approximation and its combination with dynamical
mean-field theory, we show that electronic correlations induce a single-sheet,
cuprate-like Fermi surface for hole-doped 1/1 LaNiO3 /LaAlO3 heterostructures,
even though both eg orbitals contribute to it. The Ni 3d 3z^2-1 orbital plays
the role of the axial Cu 4s-like orbital in the cuprates. These two results
indicate that "orbital engineering" by means of heterostructuring should be
possible. As we also find strong antiferromagnetic correlations, the low-energy
electronic and spin excitations in nickelate heterostructures resemble those of
high-temperature cuprate superconductors.Comment: 4 pages, 3 figure
Weak and strong electronic correlations in Fe superconductors
In this chapter the strength of electronic correlations in the normal phase
of Fe-superconductors is discussed. It will be shown that the agreement between
a wealth of experiments and DFT+DMFT or similar approaches supports a scenario
in which strongly-correlated and weakly-correlated electrons coexist in the
conduction bands of these materials. I will then reverse-engineer the realistic
calculations and justify this scenario in terms of simpler behaviors easily
interpreted through model results. All pieces come together to show that Hund's
coupling, besides being responsible for the electronic correlations even in
absence of a strong Coulomb repulsion is also the origin of a subtle emergent
behavior: orbital decoupling. Indeed Hund's exchange decouples the charge
excitations in the different Iron orbitals involved in the conduction bands
thus causing an independent tuning of the degree of electronic correlation in
each one of them. The latter becomes sensitive almost only to the offset of the
orbital population from half-filling, where a Mott insulating state is
invariably realized at these interaction strengths. Depending on the difference
in orbital population a different 'Mottness' affects each orbital, and thus
reflects in the conduction bands and in the Fermi surfaces depending on the
orbital content.Comment: Book Chapte
Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
By using variational Monte Carlo method, we examine an effective low-energy
model for LaFeAsO derived from an ab initio downfolding scheme. We show that
quantum and many-body fluctuations near a quantum critical point largely reduce
the antiferromagnetic (AF) ordered moment and the model not only quantitatively
reproduces the small ordered moment in LaFeAsO, but also explains the diverse
dependence on LaFePO, BaFe2As2 and FeTe. We also find that LaFeAsO is under
large orbital fluctuations, sandwiched by the AF Mott insulator and weakly
correlated metals. The orbital fluctuations and Dirac-cone dispersion hold keys
for the diverse magnetic properties.Comment: 4 pages, 4 figure
HiTrust: building cross-organizational trust relationship based on a hybrid negotiation tree
Small-world phenomena have been observed in existing peer-to-peer (P2P) networks which has proved useful in the design of P2P file-sharing systems. Most studies of constructing small world behaviours on P2P are based on the concept of clustering peer nodes into groups, communities, or clusters. However, managing additional multilayer topology increases maintenance overhead, especially in highly dynamic environments. In this paper, we present Social-like P2P systems (Social-P2Ps) for object discovery by self-managing P2P topology with human tactics in social networks. In Social-P2Ps, queries are routed intelligently even with limited cached knowledge and node connections. Unlike community-based P2P file-sharing systems, we do not intend to create and maintain peer groups or communities consciously. In contrast, each node connects to other peer nodes with the same interests spontaneously by the result of daily searches
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
We describe an efficient Monte Carlo algorithm using a random walk in energy
space to obtain a very accurate estimate of the density of states for classical
statistical models. The density of states is modified at each step when the
energy level is visited to produce a flat histogram. By carefully controlling
the modification factor, we allow the density of states to converge to the true
value very quickly, even for large systems. This algorithm is especially useful
for complex systems with a rough landscape since all possible energy levels are
visited with the same probability. In this paper, we apply our algorithm to
both 1st and 2nd order phase transitions to demonstrate its efficiency and
accuracy. We obtained direct simulational estimates for the density of states
for two-dimensional ten-state Potts models on lattices up to
and Ising models on lattices up to . Applying this approach to
a 3D spin glass model we estimate the internal energy and entropy at
zero temperature; and, using a two-dimensional random walk in energy and
order-parameter space, we obtain the (rough) canonical distribution and energy
landscape in order-parameter space. Preliminary data suggest that the glass
transition temperature is about 1.2 and that better estimates can be obtained
with more extensive application of the method.Comment: 22 pages (figures included
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