Search results for "basis"
showing 10 items of 760 documents
Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 Thiospinels under High Pressure
2012
We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B-0) between 75 and 80 GPa (B-0' similar to 3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn2S4, MgIn2S4, and MnIn2S4, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the tr…
Theoretical and experimental study of CaWO4 and SrWO4 under pressure
2006
Abstract In this paper, we combine a theoretical study of the structural phases of CaWO 4 and SrWO 4 under high pressure along with the results of angle-dispersive X-ray diffraction (ADXRD) and X-ray absorption near-edge structure (XANES) measurements of both tungstates up to approximately 20 GPa. The theoretical study was performed within the ab initio framework of the density functional theory (DFT) using a plane-wave basis set and the pseudopotential scheme, with the generalized gradient approximation (GGA) for the exchange and correlation contribution to the energy. Under normal conditions, CaWO 4 and SrWO 4 crystallize in the scheelite structure. Our results show that in a hydrostatic …
Cation Environment of BaCeO3−Based Protonic Conductors II: New Computational Models
2011
Quantum chemical calculations have been carried out to simulate Y-doped BaCeO(3) derivatives. Hartree-Fock energy functional was used to study octahedral site environments embedded in a Pmcn orthorhombic framework, showing local arrangement characterized by Ce-O-Ce, Ce-O-Y, and Y-O-Y (Z-O-Ξ) configurations and including or not hydrogen close to the moieties encompassing those configurations. The latter are, in fact, representative of - and, in our modeling approach, were treated as - local arrangements that could be found in Y:BaCeO(3)-doped materials. The geometrical optimizations performed on the structural models and a detailed orbital analysis of these systems allowed us to confirm and …
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment
2021
FSG acknowledges the CINECA award under the ISCRA initiative (HP10BJO47B) for the availability of high-performance computing resources and support.
Photochemistry of 1,2,4-oxadiazoles. A DFT study on photoinduced competitive rearrangements of 3-amino- and 3-N-methylamino-5-perfluoroalkyl-1,2,4-ox…
2006
The photoinduced competitive rearrangements of 5-perfluoroalkyl-3-amino(N-alkylamino)-1,2,4-oxadia- zoles have been investigated by DFT calculations and UV-vis spectroscopy. The observed product selectivity depends on the number of hydrogen atoms present in the amino moiety and involves two or three possible routes: (i) ring contraction-ring expansion (RCRE), (ii) internal-cyclization isomerization (ICI), or (iii) C(3)-N(2) migration-nucleophilic attack-cyclization (MNAC). UV absorption and fluorescence spectra of the reactants, and vertical excitation energy values, calculated by time dependent DFT, support the involvement of a neutral singlet excited state in the photoexcitation process. …
Recent advances in intelligent-based structural health monitoring of civil structures
2018
This survey paper deals with the structural health monitoring systems on the basis of methodologies involving intelligent techniques. The intelligent techniques are the most popular tools for damage identification in terms of high accuracy, reliable nature and the involvement of low cost. In this critical survey, a thorough analysis of various intelligent techniques is carried out considering the cases involved in civil structures. The importance and utilization of various intelligent tools to be mention as the concept of fuzzy logic, the technique of genetic algorithm, the methodology of neural network techniques, as well as the approaches of hybrid methods for the monitoring of the struct…
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 …
Eulerian models of the rotating flexible wheelset for high frequency railway dynamics
2019
Abstract In this paper three formulations based on an Eulerian approach are presented to obtain the dynamic response of an elastic solid of revolution, which rotates around its main axis at constant angular velocity. The formulations are especially suitable for the study of the interaction of a solid with a non-rotating structure, such as occurs in the coupled dynamics of a railway wheelset with the track. With respect to previous publications that may adopt similar hypotheses, this paper proposes more compact formulations and eliminates certain numerical problems associated with the presence of second-order derivatives with respect to the spatial coordinates. Three different models are dev…
Incoherent frequency-to-time mapping: application to incoherent pulse shaping
2007
After temporal amplitude modulation of a spectrally incoherent optical source the averaged intensity profile at the so-called temporal far-zone regime coalesces with a magnified replica of the spectral density function of the source. This has provided the basis for the generalization of the frequency-to-time mapping technique in the partially coherent case. Based on this fact, temporal intensity waveform generation is demonstrated by spectral filtering the incoherent source before the temporal modulation stage. We refer to this technique as full incoherent pulse shaping. Although only the average intensity of the output signal is properly shaped, intensity fluctuations between the different…
Classical form factor for nlm→n′l′m transitions in the hydrogen atom
2000
Abstract The form factor for nlm → n ′ l ′ m transitions in the hydrogen atom is deduced on the basis of kinematics of the classical mechanics. The consistency of this approach is verified by derivation of the known result for the transition probability averaged over m . The classical transition probability as a function of the final state energy and angular momentum is investigated comprehensively in the case of l = m =0.