261 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
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
Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules
Polyatomic polar molecules are promising systems for future experiments that search for violation of time-reversal and parity symmetries due to their advantageous electronic and vibrational structure, which allows laser cooling, full polarization of the molecule, and reduction of systematic effects [Kozyryev and Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. In this paper we investigate the enhancement factor of the electric dipole moment of the electron (E_(eff)) in the triatomic monohydroxide molecules BaOH and YbOH within the high-accuracy relativistic coupled cluster method. The recommended E_(eff) values of the two systems are 6.42 ± 0.15 and 23.4 ± 1.0 GV/cm, respectively. We compare our results with similar calculations for the isoelectronic diatomic molecules BaF and YbF, which are currently used in the experimental search for P,T-odd effects in molecules. The
E_(eff) values prove to be very close, within about 1.5% difference in magnitude between the diatomic and the triatomic compounds. Thus, BaOH and YbOH have similar enhancements of the electron electric dipole moment, while benefiting from experimental advantages, and can serve as excellent candidates for next-generation experiments
Enhanced P,T-violating nuclear magnetic quadrupole moment effects in laser-coolable molecules
Nuclear magnetic quadrupole moments (MQMs), such as intrinsic electric dipole moments of elementary particles, violate both parity and time-reversal symmetry and, therefore, probe physics beyond the standard model. We report on accurate relativistic coupled cluster calculations of the nuclear MQM interaction constants in BaF, YbF, BaOH, and YbOH. We elaborate on estimates of the uncertainty of our results. The implications of experiments searching for nonzero nuclear MQMs are discussed
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
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
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