1,859 research outputs found
Hexatic and mesoscopic phases in the 2D quantum Coulomb system
We study the Wigner crystal melting in a two dimensional quantum system of
particles interacting via the 1/r Coulomb potential. We use quantum Monte Carlo
methods to calculate its phase diagram, locate the Wigner crystal region, and
analyze its instabilities towards the liquid phase. We discuss the role of
quantum effects in the critical behavior of the system, and compare our
numerical results with the classical theory of melting, and the microemulsion
theory of frustrated Coulomb systems. We find a Pomeranchuk effect much larger
then in solid helium. In addition, we find that the exponent for the algebraic
decay of the hexatic phase differs significantly from the Kosterilitz-Thouless
theory of melting. We search for the existence of mesoscopic phases and find
evidence of metastable bubbles but no mesoscopic phase that is stable in
equilibrium
Dynamical screening in strongly correlated metal SrVO3
The consequences of dynamical screening of Coulomb interaction among
correlated electrons in realistic materials have not been widely considered
before. In this letter we try to incorporate a frequency dependent Coulomb
interaction into the state-of-the-art ab initio electronic structure computing
framework of local density approximation plus dynamical mean-field theory, and
then choose SrVO3 as a prototype material to demonstrate the importance of
dynamical screening effect. It is shown to renormalise the spectral weight near
the Fermi level, to increase the effective mass, and to suppress the t2g
quasiparticle band width apparently. The calculated results are in accordance
with very recent angle-resolved photoemission spectroscopy experiments and Bose
factor ansatz calculations.Comment: 6 pages, 4 figures. arXiv admin note: text overlap with
arXiv:1107.312
Pair formation and collapse in imbalanced Fermion populations with unequal masses
We present an exact Quantum Monte Carlo study of the effect of unequal masses
on pair formation in Fermionic systems with population imbalance loaded into
optical lattices. We have considered three forms of the attractive interaction
and find in all cases that the system is unstable and collapses as the mass
difference increases and that the ground state becomes an inhomogeneous
collapsed state. We also address the question of canonical vs grand canonical
ensemble and its role, if any, in stabilizing certain phases
Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study
We present a quantum Monte Carlo study of the hydrogen-benzene system where
binding is very weak. We demonstrate that the binding is well described at both
variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) levels by a
Jastrow correlated single determinant geminal wave function with an optimized
compact basis set that includes diffuse orbitals. Agreement between VMC and
fixed-node DMC binding energies is found to be within 0.18 mHa, suggesting the
calculations are well-converged with respect to the basis. Essentially the same
binding is also found in independent DMC calculations using a different trial
wave function of a more conventional Slater-Jastrow form, supporting our
conclusion that the binding energy is accurate and includes all effects of
correlation. We compare with empirical models and previous calculations, and we
discuss the physical mechanisms of the interaction, the role of diffuse basis
functions, and the charge redistribution in the bond.Comment: 12 pages, 4 figure
Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
While it is empirically accepted that the fixed-node diffusion Monte-Carlo
(FN-DMC) depends only weakly on the size of the one-particle basis sets used to
expand its guiding functions, limits of this observation are not settled yet.
Our recent work indicates that under the FN error cancellation conditions,
augmented triple zeta basis sets are sufficient to achieve a benchmark level of
0.1 kcal/mol in a number of small noncovalent complexes. Here we report on a
possibility of truncation of the one-particle basis sets used in FN-DMC guiding
functions that has no visible effect on the accuracy of the production FN-DMC
energy differences. The proposed scheme leads to no significant increase in the
local energy variance, indicating that the total CPU cost of large-scale
benchmark noncovalent interaction energy FN-DMC calculations may be reduced.Comment: ACS book chapter, accepte
Non-typeable Haemophilus influenzae protein vaccine in adults with COPD:A phase 2 clinical trial
Loss of airway microbial diversity is associated with non-typeable Haemophilus influenzae (NTHi) infection and increased risk of exacerbation in chronic obstructive pulmonary disease (COPD). We assessed the safety and immunogenicity of an investigational vaccine containing NTHi antigens, recombinant protein D (PD) and combined protein E and Pilin A (PE-PilA), and AS01 adjuvant in adults with moderate/-severe COPD and prior exacerbations. In this phase 2, observer-blind, controlled trial (NCT02075541), 145 COPD patients aged 40-80 years randomly (1:1) received two doses of NTHi vaccine or placebo 60 days apart, on top of standard care. Reactogenicity in the 7-day post-vaccination period was higher following NTHi vaccine than placebo. Most solicited adverse events (AEs) were mild/moderate. At least one unsolicited AE was reported during the 30-day post-vaccination period by 54.8% of NTHi vaccine and 51.4% of placebo recipients. One serious AE (placebo group) was assessed by the investigator as vaccine-related. Anti-PD, anti-PE and anti-PiIA geometric mean antibody concentrations increased up to 30 days after each NTHi vaccine dose, waned thereafter, but remained higher than baseline (non-overlapping confidence intervals) up to 13 months post-dose 2. The frequency of specific CD4(+) T cells increased following two doses of NTHi vaccine and remained higher than baseline. Exploratory analysis showed a statistically non-significant lower yearly rate of moderate/severe exacerbations in the NTHi vaccine group than following placebo (1.49 versus 1.73) in the one-year period post-dose 2, with estimated vaccine efficacy of 13.3% (95% confidence interval -24.2 to 39.5; p = 0.44). The NTHi vaccine had an acceptable safety and reactogenicity profile and good immunogenicity in adults with COPD
Serum amyloid A primes microglia for ATP-dependent interleukin-1\u3b2 release
Acute-phase response is a systemic reaction to environmental/inflammatory insults and involves production of acute-phase proteins, including serum amyloid A (SAA). Interleukin-1\u3b2 (IL-1\u3b2), a master regulator of neuroinflammation produced by activated inflammatory cells of the myeloid lineage, in particular microglia, plays a key role in the pathogenesis of acute and chronic diseases of the peripheral nervous system and CNS. IL-1\u3b2 release is promoted by ATP acting at the purinergic P2X7 receptor (P2X7R) in cells primed with toll-like receptor (TLR) ligands
Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
Recent trends of ab initio studies and progress in methodologies for
electronic structure calculations of strongly correlated electron systems are
discussed. The interest for developing efficient methods is motivated by recent
discoveries and characterizations of strongly correlated electron materials and
by requirements for understanding mechanisms of intriguing phenomena beyond a
single-particle picture. A three-stage scheme is developed as renormalized
multi-scale solvers (RMS) utilizing the hierarchical electronic structure in
the energy space. It provides us with an ab initio downfolding of the global
band structure into low-energy effective models followed by low-energy solvers
for the models. The RMS method is illustrated with examples of several
materials. In particular, we overview cases such as dynamics of semiconductors,
transition metals and its compounds including iron-based superconductors and
perovskite oxides, as well as organic conductors of kappa-ET type.Comment: 44 pages including 38 figures, to appear in J. Phys. Soc. Jpn. as an
invited review pape
Transverse sphericity of primary charged particles in minimum bias proton-proton collisions at , 2.76 and 7 TeV
Measurements of the sphericity of primary charged particles in minimum bias
proton--proton collisions at , 2.76 and 7 TeV with the ALICE
detector at the LHC are presented. The observable is linearized to be collinear
safe and is measured in the plane perpendicular to the beam direction using
primary charged tracks with GeV/c in . The
mean sphericity as a function of the charged particle multiplicity at
mid-rapidity () is reported for events with different
scales ("soft" and "hard") defined by the transverse momentum of the leading
particle. In addition, the mean charged particle transverse momentum versus
multiplicity is presented for the different event classes, and the sphericity
distributions in bins of multiplicity are presented. The data are compared with
calculations of standard Monte Carlo event generators. The transverse
sphericity is found to grow with multiplicity at all collision energies, with a
steeper rise at low , whereas the event generators show the
opposite tendency. The combined study of the sphericity and the mean with multiplicity indicates that most of the tested event generators
produce events with higher multiplicity by generating more back-to-back jets
resulting in decreased sphericity (and isotropy). The PYTHIA6 generator with
tune PERUGIA-2011 exhibits a noticeable improvement in describing the data,
compared to the other tested generators.Comment: 21 pages, 9 captioned figures, 3 tables, authors from page 16,
published version, figures from
http://aliceinfo.cern.ch/ArtSubmission/node/308
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