24,900 research outputs found
Ab initio linear scaling response theory: Electric polarizability by perturbed projection
A linear scaling method for calculation of the static {\em ab inito} response
within self-consistent field theory is developed and applied to calculation of
the static electric polarizability. The method is based on density matrix
perturbation theory [Niklasson and Challacombe, cond-mat/0311591], obtaining
response functions directly via a perturbative approach to spectral projection.
The accuracy and efficiency of the linear scaling method is demonstrated for a
series of three-dimensional water clusters at the RHF/6-31G** level of theory.
Locality of the response under a global electric field perturbation is
numerically demonstrated by approximate exponential decay of derivative density
matrix elements.Comment: 4.25 pages in PRL format, 2 figure
Perspectives on financial incentives to health service providers for increasing breast feeding and smoking quit rates during pregnancy: a mixed methods study
Objective: To explore the acceptability, mechanisms and consequences of provider incentives for smoking cessation and breast feeding as part of the Benefits of Incentives for Breastfeeding and Smoking cessation in pregnancy (BIBS) study.
Design: Cross-sectional survey and qualitative interviews.
Setting: Scotland and North West England.
Participants: Early years professionals: 497 survey respondents included 156 doctors; 197 health visitors/maternity staff; 144 other health staff. Qualitative interviews or focus groups were conducted with 68 pregnant/postnatal women/family members; 32 service providers; 22 experts/decision-makers; 63 conference attendees.
Methods: Early years professionals were surveyed via email about the acceptability of payments to local health services for reaching smoking cessation in pregnancy and breastfeeding targets. Agreement was measured on a 5-point scale using multivariable ordered logit models. A framework approach was used to analyse free-text survey responses and qualitative data.
Results: Health professional net agreement for provider incentives for smoking cessation targets was 52.9% (263/497); net disagreement was 28.6% (142/497). Health visitors/maternity staff were more likely than doctors to agree: OR 2.35 (95% CI 1.51 to 3.64; p<0.001). Net agreement for provider incentives for breastfeeding targets was 44.1% (219/497) and net disagreement was 38.6% (192/497). Agreement was more likely for women (compared with men): OR 1.81 (1.09 to 3.00; p=0.023) and health visitors/maternity staff (compared with doctors): OR 2.54 (95% CI 1.65 to 3.91; p<0.001). Key emergent themes were 'moral tensions around acceptability', 'need for incentives', 'goals', 'collective or divisive action' and 'monitoring and proof'. While provider incentives can focus action and resources, tensions around the impact on relationships raised concerns. Pressure, burden of proof, gaming, box-ticking bureaucracies and health inequalities were counterbalances to potential benefits.
Conclusions: Provider incentives are favoured by non-medical staff. Solutions which increase trust and collaboration towards shared goals, without negatively impacting on relationships or increasing bureaucracy are required
Experimental Validation of Contact Dynamics for In-Hand Manipulation
This paper evaluates state-of-the-art contact models at predicting the
motions and forces involved in simple in-hand robotic manipulations. In
particular it focuses on three primitive actions --linear sliding, pivoting,
and rolling-- that involve contacts between a gripper, a rigid object, and
their environment. The evaluation is done through thousands of controlled
experiments designed to capture the motion of object and gripper, and all
contact forces and torques at 250Hz. We demonstrate that a contact modeling
approach based on Coulomb's friction law and maximum energy principle is
effective at reasoning about interaction to first order, but limited for making
accurate predictions. We attribute the major limitations to 1) the
non-uniqueness of force resolution inherent to grasps with multiple hard
contacts of complex geometries, 2) unmodeled dynamics due to contact
compliance, and 3) unmodeled geometries dueto manufacturing defects.Comment: International Symposium on Experimental Robotics, ISER 2016, Tokyo,
Japa
Commutator Relations Reveal Solvable Structures in Unambiguous State Discrimination
We present a criterion, based on three commutator relations, that allows to
decide whether two self-adjoint matrices with non-overlapping support are
simultaneously unitarily similar to quasidiagonal matrices, i.e., whether they
can be simultaneously brought into a diagonal structure with 2x2-dimensional
blocks. Application of this criterion to unambiguous state discrimination
provides a systematic test whether the given problem is reducible to a solvable
structure. As an example, we discuss unambiguous state comparison.Comment: 5 pages, discussion of related work adde
Non-Linear N-Parameter Spacetime Perturbations: Gauge Transformations
We introduce N-parameter perturbation theory as a new tool for the study of
non-linear relativistic phenomena. The main ingredient in this formulation is
the use of the Baker-Campbell-Hausdorff formula. The associated machinery
allows us to prove the main results concerning the consistency of the scheme to
any perturbative order. Gauge transformations and conditions for gauge
invariance at any required order can then be derived from a generating
exponential formula via a simple Taylor expansion. We outline the relation
between our novel formulation and previous developments.Comment: 7 pages, no figures, RevTeX 4.0. Revised version to match version
published in PR
Dynamic correlations in doped 1D Kondo insulator: Finite-T DMRG study
The finite-T DMRG method is applied to the one-dimensional Kondo lattice
model to calculate dynamic correlation functions. Dynamic spin and charge
correlations, S_f(omega), S_c(omega), and N_c(omega), and quasiparticle density
of states rho(omega) are calculated in the paramagnetic metallic phase for
various temperatures and hole densities. Near half filling, it is shown that a
pseudogap grows in these dynamic correlation functions below the crossover
temperature characterized by the spin gap at half filling. A sharp peak at
omega=0 evolves at low temperatures in S_f(omega) and N_c(omega). This may be
an evidence of the formation of the collective excitations, and this confirms
that the metallic phase is a Tomonaga-Luttinger liquid in the low temperature
limit.Comment: 5 pages, 6 Postscript figures, REVTe
Specific Heat of Ce(1-x)La(x)RhIn(5) in Zero and Applied Magnetic Field: A Very Rich Phase Diagram
Specific heat and magnetization results as a function of field on single- and
poly-crystalline samples of Ce(1-x)La(x)RhIn(5) show 1.) a specific heat gamma
of about 100 mJ/moleK^2 (in agreement with recent dHvA results of Alvers et
al.); 2.) upturns at low temperatures in C/T and chi that fit a power law
behavior ( Griffiths phase non-Fermi liquid behavior); 3.) a field induced
anomaly in C/T as well as M vs H behavior in good agreement with the recent
Griffiths phase theory of Castro Neto and Jones, where M~H at low field, M ~
H^lambda above a crossover field, C/T ~ T^(-1+lambda) at low field, and C/T ~
(H^(2+lambda/2)/T^(3-lambda/2))*exp(-mu(eff)H/T) above the same crossover field
as determined in the magnetization and where lambda is independently determined
from the temperature dependence of chi at low temperatures, chi ~ T^(-1+lambda)
and low fields.Comment: 13 pages, 9 figures, to be published in Physical Review
Long-range heteronuclear J-coupling constants in esters: Implications for 13C metabolic MRI by side-arm parahydrogen-induced polarization
Side-arm parahydrogen induced polarization (PHIP-SAH) presents a cost-effective method for hyperpolarization of 13C metabolites (e.g. acetate, pyruvate) for metabolic MRI. The timing and efficiency of typical spin order transfer methods including magnetic field cycling and tailored RF pulse sequences crucially depends on the heteronuclear J coupling network between nascent parahydrogen protons and 13C, post-parahydrogenation of the target compound. In this work, heteronuclear nJHC (1 < n ≤ 5) couplings of acetate and pyruvate esters pertinent for PHIP-SAH were investigated experimentally using selective HSQMBC-based pulse sequences and numerically using DFT simulations. The CLIP-HSQMBC technique was used to quantify 2/3-bond JHC couplings, and 4/5-bond JHC ≲ 0.5 Hz were estimated by the sel-HSQMBC-TOCSY approach. Experimental and numerical (DFT-simulated) nJHC couplings were strongly correlated (P < 0.001). Implications for 13C hyperpolarization by magnetic field cycling, and PH-INEPT and ESOTHERIC type spin order transfer methods for PHIP-SAH were assessed, and the influence of direct nascent parahydrogen proton to 13C coupling when compared with indirect homonuclear TOCSY-type transfer through intermediate (non-nascent parahydrogen) protons was studied by the density matrix approach
Algebraic Aspects of Abelian Sandpile Models
The abelian sandpile models feature a finite abelian group G generated by the
operators corresponding to particle addition at various sites. We study the
canonical decomposition of G as a product of cyclic groups G = Z_{d_1} X
Z_{d_2} X Z_{d_3}...X Z_{d_g}, where g is the least number of generators of G,
and d_i is a multiple of d_{i+1}. The structure of G is determined in terms of
toppling matrix. We construct scalar functions, linear in height variables of
the pile, that are invariant toppling at any site. These invariants provide
convenient coordinates to label the recurrent configurations of the sandpile.
For an L X L square lattice, we show that g = L. In this case, we observe that
the system has nontrivial symmetries coming from the action of the cyclotomic
Galois group of the (2L+2)th roots of unity which operates on the set of
eigenvalues of the toppling matrix. These eigenvalues are algebraic integers,
whose product is the order |G|. With the help of this Galois group, we obtain
an explicit factorizaration of |G|. We also use it to define other simpler,
though under-complete, sets of toppling invariants.Comment: 39 pages, TIFR/TH/94-3
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