Search results for "Orbit"
showing 10 items of 1104 documents
Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory
2019
An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of a finite magnetic field leads, in general, to a complex wave function and a gauge-origin dependence, necessitating a complex computer code together with the use of gauge-including atomic orbitals. As in the field-free case, for EOM-CC, the evaluation of transition-dipole moments consists of setting up the one-electron transition-density matrix (TDM) which is then contracted with dipole-moment integrals. In the case of CC-LR, the evalua…
Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields.
2017
A program for the direct calculation of excitation energies of atoms and molecules in strong magnetic fields is presented. The implementation includes the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) method for electronically excited states as well as its spin-flip variant. Differences to regular EOM-CCSD implementations are due to the appearance of the canonical angular-momentum operator in the Hamiltonian causing the wave function to become complex. The gauge-origin problem is treated by the use of gauge-including atomic orbitals. Therefore, a modified Davidson method for diagonalizing complex non-Hermitian matrices is used. Excitation energies for selected atoms and mole…
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
2021
We present a derivation and efficient implementation of the formally complete analytic second derivatives for the domain-based local pair natural orbital second order Møller–Plesset perturbation theory (MP2) method, applicable to electric or magnetic field-response properties but not yet to harmonic frequencies. We also discuss the occurrence and avoidance of numerical instability issues related to singular linear equation systems and near linear dependences in the projected atomic orbital domains. A series of benchmark calculations on medium-sized systems is performed to assess the effect of the local approximation on calculated nuclear magnetic resonance shieldings and the static dipole …
Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions.
2017
We present a parallel implementation to compute electron spin resonance g-tensors at the coupled-cluster singles and doubles (CCSD) level which employs the ACES III domain-specific software tools for scalable parallel programming, i.e., the super instruction architecture language and processor (SIAL and SIP), respectively. A unique feature of the present implementation is the exact (not approximated) inclusion of the five one- and two-particle contributions to the g-tensor [i.e., the mass correction, one- and two-particle paramagnetic spin-orbit, and one- and two-particle diamagnetic spin-orbit terms]. Like in a previous implementation with effective one-electron operators [J. Gauss et al.,…
GSC 07396-00759 = V4046 Sgr C[D]: A Wide-separation Companion to the Close T Tauri Binary System V4046 Sgr AB
2011
We explore the possibility that GSC 07396-00759 (spectral type M1e) is a widely separated (~2.82', or projected separation ~12,350 AU) companion to the "old" (age ~12 Myr) classical T Tauri binary system V4046 Sgr AB, as suggested by the proximity and similar space motions of the two systems. If the two systems are equidistant and coeval, then GSC 07396--00759, like V4046 Sgr AB, must be a spectroscopic binary with nearly equal-mass components, and V4046 Sgr must be at least ~8 Myr old. Analysis of a serendipitous Chandra X-ray gratings spectrum and light curve as well as XMM-Newton light curves and CCD spectra of GSC 07396-00759 obtained during long exposures targeting V4046 Sgr AB reveals…
Shell-Structure and Pairing Interaction in Superheavy Nuclei: Rotational Properties of theZ=104NucleusRf256
2012
The rotational band structure of the $Z=104$ nucleus $^{256}\mathrm{Rf}$ has been observed up to a tentative spin of $20\ensuremath{\hbar}$ using state-of-the-art $\ensuremath{\gamma}$-ray spectroscopic techniques. This represents the first such measurement in a superheavy nucleus whose stability is entirely derived from the shell-correction energy. The observed rotational properties are compared to those of neighboring nuclei and it is shown that the kinematic and dynamic moments of inertia are sensitive to the underlying single-particle shell structure and the specific location of high-$j$ orbitals. The moments of inertia therefore provide a sensitive test of shell structure and pairing i…
Highly deformed bands in Nd nuclei: New results and consistent interpretation within the cranked Nilsson-Strutinsky formalism
2019
International audience; Three new highly-deformed (HD) bands are identified in Nd136 and the highly deformed band of Nd137 is extended at higher spin by four transitions, revealing a band crossing associated with the occupation of the second νi13/2 intruder orbital. Extended cranked Nilsson-Strutinsky calculations are performed for all HD bands observed in Nd134, Nd136, and Nd137, achieving for the first time a consistent interpretation of all HD bands in the Nd nuclei. The new interpretation has significant consequences, like the change of parity of the yrast HD bands of Nd134 and Nd136, and the involvement of two negative-parity neutron intruder orbitals in the configurations of most HD b…
The first coronal mass ejection observed in both visible-light and UV HI Ly-α channels of the Metis coronagraph on board Solar Orbiter
2021
Context.The Metis coronagraph on board Solar Orbiter offers a new view of coronal mass ejections (CMEs), observing them for the first time with simultaneous images acquired with a broad-band filter in the visible-light interval and with a narrow-band filter around the H ILy-αline at 121.567 nm, the so-called Metis UV channel.Aims.We show the first Metis observations of a CME, obtained on 16 and 17 January 2021. The event was also observed by the EUI/FSI imager on board Solar Orbiter, as well as by other space-based coronagraphs, such as STEREO-A/COR2 and SOHO/LASCO/C2, whose images are combined here with Metis data.Methods.Different images are analysed here to reconstruct the 3D orientation…
The Role Of General Relativity in the Evolution of Low-Mass X-ray Binaries
2005
We study the evolution of Low Mass X-ray Binaries (LMXBs) and of millisecond binary radio pulsars (MSPs), with numerical simulations that keep into account the evolution of the companion, of the binary system and of the neutron star. According to general relativity, when energy is released, the system loses gravitational mass. Moreover, the neutron star can collapse to a black hole if its mass exceeds a critical limit, that depends on the equation of state. These facts have some interesting consequences: 1) In a MSP the mass-energy is lost with a specific angular momentum that is smaller than the one of the system, resulting in a positive contribution to the orbital period derivative. If th…
Timing of accreting millisecond pulsars
2008
We review recent results from the X-ray timing of accreting millisecond pulsars in LMXBs. This is the first time a timing analysis is performed on accreting millisecond pulsars, and for the first time we can obtain information on the behavior of a very fast pulsar subject to accretion torques. We find both spin-up and spin-down behaviors, from which, using available models for the accretion torques, we derive information on the mass accretion rate and magnetic field of the neutron star in these systems. We also report here the first measure of the orbital period derivative for an accreting millisecond pulsar, derived for SAX J1808.4-3658 over a timespan of more 7 years.