248 research outputs found
Resolving all-order method convergence problems for atomic physics applications
The development of the relativistic all-order method where all single,
double, and partial triple excitations of the Dirac-Hartree-Fock wave function
are included to all orders of perturbation theory led to many important results
for study of fundamental symmetries, development of atomic clocks, ultracold
atom physics, and others, as well as provided recommended values of many atomic
properties critically evaluated for their accuracy for large number of
monovalent systems. This approach requires iterative solutions of the
linearized coupled-cluster equations leading to convergence issues in some
cases where correlation corrections are particularly large or lead to an
oscillating pattern. Moreover, these issues also lead to similar problems in
the CI+all-order method for many-particle systems. In this work, we have
resolved most of the known convergence problems by applying two different
convergence stabilizer methods, reduced linear equation (RLE) and direct
inversion of iterative subspace (DIIS). Examples are presented for B, Al,
Zn, and Yb. Solving these convergence problems greatly expands the
number of atomic species that can be treated with the all-order methods and is
anticipated to facilitate many interesting future applications
High-accuracy calculation of nuclear quadrupole moments of atomic halogens,
Electric field gradients at the nuclei of halogen atoms are calculated using a finite field approach. The four-component Dirac-Coulomb Hamiltonian serves as the framework, all electrons are correlated by the relativistic Fock-space coupled cluster method with single and double excitations, and the Gaunt term, the main part of the Breit interaction, is included. Large basis sets (e.g., 28s24p21d9f4g2h Gaussian-type functions for I) are used. Combined with experimental nuclear quadrupole coupling constants, accurate estimates of the nuclear quadrupole moments are obtained. The calculated values are Q (Cl35) =-81.1 (1.2) mb, Q (Br79) =302 (5) mb, and Q (I127) =-680 (10) mb. Currently accepted reference values [Pyykkö, Mol. Phys. 99, 1617 (2001)] are -81.65 (80), 313(3), and -710 (10) mb, respectively. Our values are lower for the heavier halogens, corroborating the recent work of van Stralen and Visscher [Mol. Phys. 101, 2115 (2003)], who obtained Q (I127) =-696 (12) mb in a series of molecular calculations. © 2007 American Institute of Physics
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
Direct gene transfer into cardiac myocytes in vivo
Recent studies have demonstrated that cardiac and skeletal myocytes share the ability to take up and stably express plasmid DNA injected directly into myocardium or skeletal muscle in vivo. Although this is a relatively inefficient process, with less than 1% of the myocytes expressing the injected recombinant DNA, expression in these cells is stable for periods of at least 6 months. The majority of the injected DNA is maintained in myocytes as an episome and apparently does not undergo DNA replication. The direct DNA injection approach has been used to map cardiac-specific transcriptional regulatory elements in cellular promoter/enhancers. Expression of recombinant proteins in the heart following direct DNA injection also holds promise for the treatment of a variety of acquired and inherited cardiovascular diseases.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/29917/1/0000274.pd
Sequential decoupling of negative-energy states in Douglas-Kroll-Hess theory
Here, we review the historical development, current status, and prospects of
Douglas--Kroll--Hess theory as a quantum chemical relativistic electrons-only
theory.Comment: 15 page
Accurate theoretical determination of the ionization potentials of CaF, SrF, and BaF
We present a comprehensive theoretical study of the ionization potentials of
the MF (M= Ca, Sr, Ba) molecules using the state-of-the-art relativistic
coupled cluster approach with single, double, and perturbative triple
excitations (CCSD(T)). We have further corrected our results for the higher
order excitations (up to full triples) and the QED self energy and vacuum
polarisation contributions. We have performed an extensive investigation of the
effect of the various computational parameters on the calculated ionisation
potentials, which allowed us to assign realistic uncertainties on our
predictions. For CaF and BaF, where precise experiments are available, our
predictions are in excellent agreement with the measured values. In case of
SrF, we provide a new accurate prediction of the ionisation potential that
deviates from the available experimental data, motivating further experimental
investigations.Comment: 7 pages, before paper submission (references will be added
additionally
Safety and Efficacy of Elbasvir/Grazoprevir in Patients With Hepatitis C Virus Infection and Compensated Cirrhosis: An Integrated Analysis
Background & Aims
Persons with hepatitis C virus (HCV) infection are at risk of progressive liver disease, cirrhosis, and decompensation. We analyzed the effects of the direct-acting antiviral agents elbasvir and grazoprevir in patients with HCV infection and compensated cirrhosis, combining data from 6 clinical trials.
Methods
We performed an integrated analysis of 402 patients with HCV genotype 1, 4, or 6 infection and Child-Pugh A compensated cirrhosis enrolled in 6 clinical trials. All patients received elbasvir/grazoprevir 50 mg/100 mg once daily, with or without ribavirin, for 12−18 weeks. The primary end point was sustained virologic response 12 weeks after completion of therapy (SVR12), defined as a level of HCV RNA <15 IU/mL.
Results
Among treatment-naïve and treatment-experienced patients receiving elbasvir/grazoprevir for 12 weeks, 97.8% (135 of 138) and 88.9% (48 of 54) achieved SVR12, respectively. Among patients receiving elbasvir/grazoprevir for 12 weeks, addition of ribavirin did not increase the proportion of treatment-naïve patients (90.3%, 28 of 31) or treatment-experienced patients who achieved an SVR12 (91.4%, 74 of 81). All (49 of 49) treatment-experienced patients receiving elbasvir/grazoprevir with ribavirin for 16 or 18 weeks, and 93.9% (46 of 49) of patients receiving elbasvir/grazoprevir without ribavirin for 16 or 18 weeks achieved SVR12. Virologic failure was higher among patients with HCV genotype 1a infections compared with patients with genotype 1b or 4 infections, particularly in patients who had not responded to previous interferon therapy. Baseline tests for resistance-associated substitutions (RASs) led to an individualized approach for selecting treatment duration and established a need for ribavirin for patients with HCV genotype 1a infection and RASs, regardless of treatment history. Among patients with HCV genotype 1a infection with and without baseline RASs in HCV nonstructural protein 5A who received elbasvir/grazoprevir for 12 weeks, 73% (8 of 11) and 98% (96 of 98) achieved SVR12, respectively. Both patients with HCV genotype 1a infection with baseline RASs who received 16 or 18 weeks of elbasvir/grazoprevir and ribavirin achieved SVR12. Grade 3 or 4 increases in levels of alanine aminotransferase and aspartate aminotransferase, which did not cause symptoms, were reported in 2.3% (6 of 264) of patients receiving elbasvir/grazoprevir. Serious adverse events were reported in 3% (8 of 264) patients and no patient had a decompensation-related event.
Conclusions
In an analysis of data from 6 clinical trials, rates of SVR12 ranged from 89% to 100% in patients with HCV genotype 1, 4, or 6 infections and compensated cirrhosis treated with elbasvir/grazoprevir, with or without ribavirin. Addition of ribavirin to a 12-week regimen of elbasvir/grazoprevir had little effect on the proportion of treatment-naïve or treatment-experienced patients who achieved an SVR12. However, virologic failure did not occur in any treatment-experienced patients when the duration of elbasvir/grazoprevir and ribavirin therapy was extended to 16 or 18 weeks. Baseline analysis of RASs (or in the absence of this test, a history of nonresponse to interferon) can be used to determine treatment duration and the need for ribavirin in patients with HCV genotype 1a infection
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
Interleukin-6: a local pain trigger?
Pain management in conditions of chronic inflammation is a clinical challenge, and increasing our understanding of the mechanisms driving this type of pain is important. In the previous issue of Arthritis Research & Therapy, Boettger and colleagues examine the role of IL-6 in antigen-induced arthritis using the IL-6 neutralizing soluble glycoprotein 130 and link IL-6 to a pathophysiological role in the generation of pain, independent of the proinflammatory properties of IL-6. The findings presented in this study add to a growing body of evidence highlighting the role of IL-6 in the induction and maintenance of pain
Multipole as -Electron Spin-Charge Density in Filled Skutterudites
It is shown that -electron multipole is naturally defined as spin-charge
one-electron density operator in the second-quantized form with the use of
tensor operator on the analogy of multipole expansion of electromagnetic
potential from charge distribution in electromagnetism. Due to this definition
of multipole, it is possible to determine multipole state from a microscopic
viewpoint on the basis of the standard linear response theory for multipole
susceptibility. In order to discuss multipole properties of filled
skutterudites, we analyze a seven-orbital impurity Anderson model by employing
a numerical renormalization group method. We show our results on possible
multipole states of filled skutterudite compounds.Comment: To appear in the Proceedings of International Conference on "New
Quantum Phenomena in Skutterudite and Related Systems" (September 2007, Kobe,
Japan
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