Search results for "Computer Science Applications"
showing 10 items of 3993 documents
Moment‐based boundary conditions for straight on‐grid boundaries in three‐dimensional lattice Boltzmann simulations
2020
In this article, moment‐based boundary conditions for the lattice Boltzmann method are extended to three dimensions. Boundary conditions for velocity and pressure are explicitly derived for straight on‐grid boundaries for the D3Q19 lattice. The method is compared against the bounce‐back scheme using both single and two relaxation time collision schemes. The method is verified using classical benchmark test cases. The results show very good agreement with the data found in the literature. It is confirmed from the results that the derived moment‐based boundary scheme is of second‐order accuracy in grid spacing and does not produce numerical slip, and therefore offers a transparent way of accu…
Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
2015
Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4, C2H6, and C6H6) in the Kohn-Sham limit. Individual results of calculations using dedicated families of Jensen's basis sets (pcS-n and pcJ-n) were fitted toward the complete basis set limit (CBS) using a simple two-parameter formula. Several density functionals were used; calculated vibrational corrections (ZPV) applied; and, for comparison purposes, similar calculations performed using RHF, MP2, SOPPA, SOPPA(CCSD), and CCSD(T) methods and additionally, the aug-cc-pVTZ-J basis set. Finally, the CBS estimated results were critically com…
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives.
2007
In this paper we present a parallel adaptation of a highly efficient coupled-cluster algorithm for calculating coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and doubles augmented by a perturbative treatment of triple excitations (CCSD(T)) energies, gradients, and, for the first time, analytic second derivatives. A minimal-effort strategy is outlined that leads to an amplitude-replicated, communication-minimized implementation by parallelizing the time-determining steps for CCSD and CCSD(T). The resulting algorithm is aimed at affordable cluster architectures consisting of compute nodes with sufficient memory and local disk space and that are connected by standard co…
COMPUTER SIMULATION OF PROFILES OF INTERFACES BETWEEN COEXISTING PHASES: DO WE UNDERSTAND THEIR FINITE SIZE EFFECTS?
2000
Interfaces between coexisting phases are very common in condensed matter physics, and thus many simulations attempt to characterize their properties, in particular, the interfacial tension and the interfacial profile. However, while theory usually deals with the "intrinsic profile", the latter is not a straightforward output of a simulation: The actual profile (observed in simulations and/or experiments!) is broadened by lateral fluctuations. Therefore, in the usual simulation geometry of L × L × L (in three dimensions), where one chooses suitable boundary conditions to stabilize one or two interfaces of (minimal) area L × L, the profile (and in particular the interfacial width) depends on…
Isomorphic controllers and Dynamic Tuning: invariant fingering over a tuning continuum
2007
Andrew Milne, William Sethares, and James Plamondon *Department of Music University of Jyvaskyla Finland andymilne@tonalcentre.org **Department of Electrical and Computer Engineering University of Wisconsin-Madison Madison, WI 53706 USA sethares@ece.wisc.edu †Thumtronics Inc. 6911 Thistle Hill Way Austin, TX 78754 USA jim@thumtronics.com Isomorphic Controllers and Dynamic Tuning: Invariant Fingering over a Tuning Continuum
Numerical simulations of the jetted tidal disruption event Swift J1644+57
2016
In this work we focus on the technical details of the numerical simulations of the non- thermal transient Swift J1644+57, whose emission is probably produced by a two-component jet powered by a tidal disruption event. In this context we provide details of the coupling between the relativistic hydrodynamic simulations and the radiative transfer code. First, we consider the technical demands of one-dimensional simulations of a fast relativistic jet, and show to what extent (for the same physical parameters of the model) do the computed light curves depend on the numerical parameters of the different codes employed. In the second part we explain the difficulties of computing light curves from …
Emission properties of single InAs/GaAs quantum dot pairs and molecules grown in GaAs nanoholes
2010
Trabajo presentado a la "11th International Conference on Optics of Excitons in Confined Systems" (OECS), celebrada en en Madrid (España) del 7 al 11 de Septiembre de 2009.
Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2).
2015
The conductor-like screening model (COSMO) is used to treat solvent effects on excited states within a correlated method based on the algebraic-diagrammatic construction through second-order ADC(2). The origin of solvent effects is revisited, and it is pointed out that two types of contributions have to be considered. One effect is due to the change of the solute's charge distribution after excitation, which triggers a reorganization of the solvent. Initially, only the electronic degrees of freedom adapt to the new charge distribution (nonequilibrium case); for sufficiently long-lived states, the reorientation of the solvent molecules contributes, as well (equilibrium case). The second effe…
Search for doubleβdecay of106Cd by using isotopically enriched106CdWO4crystal scintillator
2012
A search for double ? processes in 106Cd was carried out at the Gran Sasso National Laboratories of the INFN, Italy; by using a CdWC4 crystal scintillator (mass of 215 g) enriched in 106Cd up to 66%. After 6590 h of data taking, half-life limits on double beta processes in 106Cd were set at level of 1019 ? 1021 yr. A possible resonant enhancement of the 0?2? processes has also been estimated in the framework of the QRPA approach.
Halo-like structure in 7He nucleus
2020
Abstract A study of the neutron structure of the ground state of 7He has been performed by means of registration and analysis of the decay channels of the residual nuclei following absorption of stopped pions. In particular, the reaction 9Be ( π − , d )X have been investigated where X denotes any system with five neutrons and two protons – the constituencies of a 7He nucleus. It was shown that the structure of 7He is determined by correlations of two neutrons in the states 6He (0+), 6He (2+) and one neutron in the shell p3/2. The 4He+3n structure is not manifested in the ground state of 7He. The obtained results are consistent with the known data on considerable mixture of configurations “6…