109 research outputs found
Convergence improvement for coupled cluster calculations
Convergence problems in coupled-cluster iterations are discussed, and a new
iteration scheme is proposed. Whereas the Jacobi method inverts only the
diagonal part of the large matrix of equation coefficients, we invert a matrix
which also includes a relatively small number of off-diagonal coefficients,
selected according to the excitation amplitudes undergoing the largest change
in the coupled cluster iteration. A test case shows that the new IPM (inversion
of partial matrix) method gives much better convergence than the
straightforward Jacobi-type scheme or such well-known convergence aids as the
reduced linear equations or direct inversion in iterative subspace methods.Comment: 7 pages, IOPP styl
Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package
Modern challenges arising in the fields of theoretical and experimental
physics require new powerful tools for high-precision electronic structure
modelling; one of the most perspective tools is the relativistic Fock space
coupled cluster method (FS-RCC). Here we present a new extensible
implementation of the FS-RCC method designed for modern parallel computers. The
underlying theoretical model, algorithms and data structures are discussed. The
performance and scaling features of the implementation are analyzed. The
software developed allows to achieve a completely new level of accuracy for
prediction of properties of atoms and molecules containing heavy and superheavy
nuclei
Calculation of T_ odd effects in $"" sup 205_TIF including electron correlation
A method and codes for two-step correlation calculation of heavy-atom
molecules have been developed, employing the generalized relativistic effective
core potential and relativistic coupled cluster (RCC) methods at the first
step, followed by nonvariational one-center restoration of proper
four-component spinors in the heavy cores. Electron correlation is included for
the first time in an ab initio calculation of the interaction of the permanent
P,T-odd proton electric dipole moment with the internal electromagnetic field
in a molecule. The calculation is performed for the ground state of TlF at the
experimental equilibrium, R_e=2.0844 A, and at R=2.1 A, with spin-orbit and
correlation effects included by RCC. Calculated results with single cluster
amplitudes only are in good agreement (3% and 1%) with recent
Dirac-Hartree-Fock (DHF) values of the magnetic parameter M; the larger
differences occurring between present and DHF volume parameter (X) values, as
well as between the two DHF calculations, are explained. Inclusion of electron
correlation by GRECP/RCC with single and double excitations has a major effect
on the P,T-odd parameters, decreasing M by 17% and X by 22%.Comment: 5 pages, REVTeX4 style Accepted for publication in Phys.Rev.Letter
Spatial mapping of flow-induced molecular alignment in a noncrystalline biopolymer fluid using double quantum filtered (DQF) 23Na MRI
Flow-induced molecular alignment was observed experimentally in a non-liquid- crystalline bioplymeric fluid during developed tubular flow. The fluid was comprised of rigid rods of the polysaccharide xanthan and exhibited shear-thinning behavior. Without a requirement for optical transparency or the need for an added tracer, 23Na magic angle (MA) double quantum filtered (DQF) magnetic resonance imaging (MRI) enabled the mapping of the anisotropic molecular arrangement under flow conditions. A regional net molecular alignment was found in areas of high shear values in the vicinity of the tube wall. Furthermore, the xanthan molecules resumed random orientations after the cessation of flow. The observed flow-induced molecular alignment was correlated with the rheological properties of the fluid. The work demonstrates the ability of 23Na MA DQF magnetic resonance to provide a valuable molecular-mechanical link
A phase I study to evaluate a human papillomavirus (HPV)
Abstract Human papillomavirus (HPV) infection can cause genital warts and cervical cancer. HPV types 6 and 11 cause >90% of genital wart cases; HPV16 and 18 cause 70% of cervical cancers. A prophylactic HPV (types 6, 11, 16, 18) L1 virus-like particle (VLP) vaccine may substantially reduce the incidence of these lesions. This report describes the results of a phase I study of the HPV18 component of such a vaccine. Forty women were randomized to receive either HPV18 L1 VLP vaccine or placebo. Anti-HPV18 responses were measured using a competitive radioimmunoassay (cRIA). Tolerability was evaluated using vaccination report cards (VRC). The study showed that the HPV18 L1 VLP vaccine was generally well-tolerated and highly immunogenic. Peak anti-HPV18 geometric mean titers (GMT) in vaccines were 60-fold greater than those observed in women following natural HPV18 infection. Further studies of a multivalent HPV L1 VLP vaccines are warranted
Electric toothbrush application is a reliable and valid test for differentiating temporomandibular disorders pain patients from controls
<p>Abstract</p> <p>Background</p> <p>Current methods for identifying patients with pain hypersensitivity are sufficiently complex to limit their widespread application in clinical settings. We assessed the reliability and validity of a simple multi-modal vibrotactile stimulus, applied using an electric toothbrush, to evaluate its potential as a screening tool for central sensitization.</p> <p>Methods</p> <p>Fourteen female temporomandibular disorders (TMD) subjects with myofascial pain (RDC/TMD Ia or Ib) and arthralgia (RDC/TMD IIIa) were compared to 13 pain-free controls of matched age and gender. Vibrotactile stimulus was performed with an electric toothbrush, applied with 1 pound pressure for 30 seconds in four locations: over the lateral pole of the temporomandibular joint, masseter, temporalis, and mid-ventral surface of forearm. Pain intensity (0–10) was recorded following the stimulus at 0, 15, 30, and 60 seconds. Test-retest reliability was assessed with measurements from 8 participants, taken 2–12 hours apart. Case versus control differentiation involved comparison of area under the curve (AUC). A receiver operating characteristic (ROC) curve was used to determine cutoff AUC scores for maximum sensitivity and specificity for this multi-modal vibrotactile stimulus.</p> <p>Results</p> <p>Test-retest reliability resulted in an ICC of 0.87 for all 4 pooled sites. ROC-determined AUC cutoff scores resulted in a sensitivity of 57% and specificity of 92% for all 4 pooled sites.</p> <p>Conclusion</p> <p>The electric toothbrush stimulus had excellent test-retest reliability. Validity of the scores was demonstrated with modest sensitivity and good specificity for differentiating TMD pain patients from controls, which are acceptable properties for a screening test.</p
Construction of a Microscopic Model for Yb and Tm Compounds on the Basis of a \mib{j}-\mib{j} Coupling Scheme
We provide a prescription to construct a microscopic model for heavy
lanthanide systems such as Yb and Tm compounds by exploiting a - coupling
scheme. Here we consider a situation with a large spin-orbit coupling, in which
=5/2 sextet is fully occupied, while =7/2 octet is partially occupied,
where denotes total angular momentum. We evaluate crystalline electric
field potentials and Coulomb interactions among the states of the =7/2 octet
to construct a local Hamiltonian in the - coupling scheme. Then, it is
found that the local -electron states composed of the =7/2 octet agree
quite well with those of seven orbitals even for a realistic value of the
spin-orbit coupling. As an example of the application of the present model, we
discuss low-temperature multipole states of Yb- and Tm-based filled
skutterudites by analyzing multipole susceptibility of the Anderson model in
the - coupling scheme with the use of a numerical renormalization group
technique. From the comparison with the numerical results of the seven-orbital
Anderson model, it is concluded that the multipole state is also well
reproduced by the - coupling model, even when we include the
hybridization between conduction and electrons for the realistic value of
the spin-orbit coupling. Finally, we briefly discuss future applications of the
present prescription for theoretical research on heavy lanthanide compounds.Comment: 12 pages, 8 figures
Probing Sizes and Shapes of Nobelium Isotopes by Laser Spectroscopy
Until recently, ground-state nuclear moments of the heaviest nuclei could only be inferred from nuclear spectroscopy, where model assumptions are required. Laser spectroscopy in combination with modern atomic structure calculations is now able to probe these moments directly, in a comprehensive and nuclear-model-independent way. Here we report on unique access to the differential mean-square charge radii of 252, 253, 254No, and therefore to changes in nuclear size and shape. State-of-the-art nuclear density functional calculations describe well the changes in nuclear charge radii in the region of the heavy actinides, indicating an appreciable central depression in the deformed proton density distribution in 252, 254No isotopes. Finally, the hyperfine splitting of 253No was evaluated, enabling a complementary measure of its (quadrupole) deformation, as well as an insight into the neutron single-particle wave function via the nuclear spin and magnetic moment
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