Search results for " ATO"
showing 10 items of 1592 documents
Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals
2010
Analytic gradients for the state-specific multireference coupled-cluster method suggested by Mahapatra et al. [Mol. Phys. 94, 157 (1998)] (Mk-MRCC) are reported within the singles and doubles approximation using two-configurational self-consistent field (TCSCF) orbitals. The present implementation extends our previous work on Mk-MRCC gradients [E. Prochnow et al., J. Chem. Phys. 131, 064109 (2009)] which is based on restricted Hartree-Fock orbitals and consequently the main focus of the present paper is on the treatment of orbital relaxation at the TCSCF level using coupled-perturbed TCSCF theory. Geometry optimizations on m-arynes and nitrenes are presented to illustrate the influence of t…
Interference-assisted detection of dark photon using atomic transitions
2019
Dark photon is a massive vector particle which couples to the physical photon through the kinetic mixing term. Such particles, if exist, are produced in photon beams and, in particular, in laser radiation. Due to the oscillations between the physical photon and the dark photon, the latter may be, in principle, detected in the light-shining-through-a-wall experiment. We propose a variant of this experiment where the detection of dark photons is based on the atomic transitions. The key feature of this scheme is that the detection probability is first order in the coupling constant due to the interference term in the photon and dark photon absorption amplitudes. We expect that such experiment …
Cold-atom thermoelectrics
2013
Two coupled reservoirs of cold atoms can be used as a model system to study the thermoelectric effect. [Also see Report by Brantut et al. ]
Optomechanical Rydberg-atom excitation via dynamic Casimir-Polder coupling
2014
We study the optomechanical coupling of a oscillating effective mirror with a Rydberg atomic gas, mediated by the dynamical atom-mirror Casimir-Polder force. This coupling may produce a near-field resonant atomic excitation whose probability scales as $\propto (d^2\;a\;n^4\;t)^2/z_0^8$, where $z_0$ is the average atom-surface distance, $d$ the atomic dipole moment, $a$ the mirror's effective oscillation amplitude, $n$ the initial principal quantum number, and $t$ the time. We propose an experimental configuration to realize this system with a cold atom gas trapped at a distance $\sim 2\cdot10 \, \mu$m from a semiconductor substrate, whose dielectric constant is periodically driven by an ext…
Shuttling of Rydberg ions for fast entangling operations
2019
We introduce a scheme to entangle Rydberg ions in a linear ion crystal, using the high electric polarizability of the Rydberg electronic states in combination with mutual Coulomb coupling of ions that establishes common modes of motion. After laser-initialization of ions to a superposition of ground- and Rydberg-state, the entanglement operation is driven purely by applying a voltage pulse that shuttles the ion crystal back and forth. This operation can achieve entanglement on a sub-$\mu$s timescale, more than two orders of magnitude faster than typical gate operations driven by continuous-wave lasers. Our analysis shows that the fidelity achieved with this protocol can exceed $99.9\%$ with…
Removing krypton from xenon by cryogenic distillation to the ppq level
2017
The XENON1T experiment aims for the direct detection of dark matter in a detector filled with 3.3 tons of liquid xenon. In order to achieve the desired sensitivity, the background induced by radioactive decays inside the detector has to be sufficiently low. One major contributor is the β-emitter 85Kr which is present in the xenon. For XENON1T a concentration of natural krypton in xenon natKr/Xe<200ppq (parts per quadrillion, 1ppq=10-15mol/mol) is required. In this work, the design, construction and test of a novel cryogenic distillation column using the common McCabe–Thiele approach is described. The system demonstrated a krypton reduction factor of 6.4 · 10 5 with thermodynamic stability a…
Thermal Filters for the ATHENA X-IFU: Ongoing Activities Toward the Conceptual Design
2016
ATHENA is the L2 mission selected by ESA to pursue the science theme “Hot and Energetic Universe.” One of the two focal plane instruments is the X-ray Integral Field Unit, an array of TES microcalorimeters operated at T $$<$$ 100 mK. To allow the X-ray photons focused by the telescope to reach the detector, windows have to be opened on the cryostat thermal shields. X-ray transparent filters need to be mounted on these open windows to attenuate the IR radiation from warm surfaces, to attenuate RF electromagnetic interferences on TES sensors and SQUID electronics, and to protect the detector from contamination. This paper reviews the ongoing activities driving the design of the X-IFU thermal …
<title>Quantum chemistry studies of the O K-edge x-ray absorption in WO<formula><inf><roman>3</roman></inf></f…
2008
In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three different first principles approaches: (i) fullmultiple- scattering (FMS) formalism (the real-space FEFF code), (ii) hybrid density functional theory (DFT) method with partial incorporation of exact Hartree-Fock exchange using formalism of the linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT method using formalism of the projectoraugmented waves (PAW) as implemented in the VASP code.
Protective Effects of L- and D-Carnosine on R-Crystallin Amyloid Fibril Formation: Implications for Cataract Disease
2009
Mildly denaturing conditions induce bovine ?-crystallin, the major structural lens protein, to self-assemble into fibrillar structures in vitro. The natural dipeptide L-carnosine has been shown to have potential protective and therapeutic significance in many diseases. Carnosine derivatives have been proposed as potent agents for ophthalmic therapies of senile cataracts and diabetic ocular complications. Here we report the inhibitory effect induced by the peptide (L- and D-enantiomeric form) on ?-crystallin fibrillation and the almost complete restoration of the chaperone activity lost after denaturant and/or heat stress. Scanning force microscopy (SFM), thioflavin T, and a turbidimetry ass…
Symmetry and Stability of the Rutile-Based TiO2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations
2012
The rod symmetry groups for monoperiodic (1D) nanostructures have been applied for construction of models for bulk-like titania nanowires (NWs) cut from a rutile-based 3D crystal along the direction of a chosen crystallographic symmetry axis (in this study we consider only Ti atom-centered axes). The most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display the energetically preferable {110} facets only, while the nanowires with quasi-square sections across the [110] axis are formed by the alternating {110} and {001} facets. For simulations on rutile-based nanowires possessing four different diameters for each NW type, we have performed comparative large-scale ab …