Search results for "Orbit"
showing 10 items of 1104 documents
Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example.
2005
A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a photodissociation process. The LMOs allow for the selection of a consistent complete active space (CAS) for the simultaneous description of all the electronic states involved in a multistate process on the basis of simple chemical criteria. The local nature of the orbitals is used to label them in a unique way that does not depend on the molecular geometry. The selection of the electronic configurations of interest for the set of target states on only the basis of the dominant excitations required by the simplest configuration interaction (CI) descriptions for both…
The integral‐direct coupled cluster singles and doubles model
1996
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. © 1996 American Institute of Physics.
Aalto-1, multi-payload CubeSat: Design, integration and launch
2021
The design, integration, testing, and launch of the first Finnish satellite Aalto-1 is briefly presented in this paper. Aalto-1, a three-unit CubeSat, launched into Sun-synchronous polar orbit at an altitude of approximately 500 km, is operational since June 2017. It carries three experimental payloads: Aalto Spectral Imager (AaSI), Radiation Monitor (RADMON), and Electrostatic Plasma Brake (EPB). AaSI is a hyperspectral imager in visible and near-infrared (NIR) wavelength bands, RADMON is an energetic particle detector and EPB is a de-orbiting technology demonstration payload. The platform was designed to accommodate multiple payloads while ensuring sufficient data, power, radio, mechanica…
Mass Spectrometry in Food Quality and Safety
2015
Abstract In recent years, mass spectrometry has gained a wide recognition as a selective and fast technique for the analysis and assessment of a wide range of food products. The state of the art in the determination of safety and quality of food is presented to illustrate the capability of this technique for classification and grading, defect and disease detection, distribution and visualization of chemical attributes, and evaluations of overall quality of meat, fish, fruits, vegetables, and other food products. The features of mass spectrometry for each category were summarized in the aspects of the investigated quality and safety attributes, the used systems (triple quadrupole, quadrupole…
Indications for Computer-Assisted Surgery in Otorhinolaryngology
1998
Indications for the use of computer-assisted surgery (CAS) in otorhinolaryngology can be grouped into several domains including the following: difficult cases involving the anterior, middle, and posterior skull base, especially the rhinobasis or laterobasis, and diseases of the petrous bone, the infratemporal fossa, the retromaxillar space, and the orbit; extended paranasal sinus surgery and revision cases with surgically altered anatomic landmarks; and use for educational purposes where CAS can provide better instruction in surgical anatomy by relating the surgical field to radiological sectional images. A new field for CAS is surgery of the inferior neck soft tissues or pathologic process…
Identifying the origin of the nonmonotonic thickness dependence of spin-orbit torque and interfacial Dzyaloshinskii-Moriya interaction in a ferrimagn…
2020
Electrical manipulation of magnetism via spin-orbit torques (SOTs) promises efficient spintronic devices. In systems comprising magnetic insulators and heavy metals, SOTs have started to be investigated only recently, especially in systems with interfacial Dzyaloshinskii-Moriya interaction (iDMI). Here, we quantitatively study the SOT efficiency and iDMI in a series of gadolinium gallium garnet (GGG) / thulium iron garnet (TmIG) / platinum (Pt) heterostructures with varying TmIG and Pt thicknesses. We find that the non-monotonic SOT efficiency as a function of the magnetic layer thickness is not consistent with the 1/thickness dependence expected from a simple interfacial SOT mechanism. Mor…
Defect-Induced Orbital Polarization and Collapse of Orbital Order in Doped Vanadium Perovskites
2018
We explore mechanisms of orbital order decay in doped Mott insulators $R_{1-x}$(Sr,Ca)$_x$VO$_3$ ($R=\,$Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random, charged impurities and associated doped holes up to $x=0.5$. The study is based on a generalized multi-band Hubbard model for the relevant vanadium $t_{2g}$ electrons, and includes the long-range (i) Coulomb potentials of defects and (ii) electron-electron interactions. We show that the rotation of occupied $t_{2g}$ orbitals, induced by the electric field of defects, is a very efficient perturbation that largely controls the suppression of orbital order in these com…
LCAO calculation of neutral defects in GaN
2005
Four well known HF, LDA, GGA and B3LYP Hamiltonians in LCAO approximation have been used in band structure calculations to obtain the main properties of the perfect GaN crystal with hexagonal lattice (C space group). Calculated lattice parameters, elastic constants and the band gap have been compared with the experimental data and the results of other calculations. As a consequence, the GGA Hamiltonian has been chosen, giving the lattice parameters a = 3.20 A, c = 5.20 A, u = 0.377, the bulk modulus B = 206 GPa and the energy gap Eg = 2.7 eV. These results reasonably reproduce the experimental data. For the point defects calculation (VGa, VN, MgGa, ZnGa, CN, and SiN) the supercell model was…
Tight-binding study of the optical properties of GaN/AlN polar and nonpolar quantum wells
2009
The electronic structure of wurtzite semiconductor superlattices (SLs) and quantum wells (QWs) is calculated by using the empirical tight-binding method. The basis used consists of four orbitals per atom (sp3 model), and the calculations include the spin-orbit coupling as well as the strain and electric polarization effects. We focus our study on GaN/AlN QWs wells grown both in polar (C) and nonpolar (A) directions. The band structure, wave functions and optical absorption spectrum are obtained and compared for both cases.
Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS2
2021
A reversible density driven insulator to metal to insulator transition in high-spin MnS_{2} is experimentally observed, leading with a colossal electrical resistance drop of 10^{8} Ω by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied S_{2}^{2-} σ_{3p}^{*} antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite (P2_{1}/c) is confirmed, and the bulk metallicity is broken with the system returning to an insula…