Search results for "computational"
showing 10 items of 5884 documents
On the dissociation energy of Cu2 and CuH using a differential correlation approach
1990
The energy contributions involved in the “dissociation-consistent configuration interaction” (DCCI) scheme proposed by Goddard and co-workers plus the dispersion effects associated with the valence MOs adjacent to the bond (DISP) are evaluated for the Cu2 and CuH systems, following the “configuration interaction by perturbation with multiconfigurational zeroth-order wavefunction selected by iterative process” (CIPSI) algorithm. Using a relativistic pseudopotential to represent the neon core of copper, and a flexible basis set for the valence shell, the results obtained with the CIPSI/DCCI (+ DISP) approach shows a good agreement with previous theoretical results employing basis sets of simi…
A theoretical study of the electronic spectrum of thiophene
1993
Abstract The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respective…
ChemInform Abstract: 1H-Naphtho(2,1-b)thiete and 2H-Naphtho(2,3-b)thiete - Synthesis and Reactivity.
2010
Abstract The title compounds 4 and 8 are obtained by flash vacuum pyrolysis of the corresponding hydroxymethylthionaphthols 3 and 7. Whereas 4 shows a smooth ring opening on heating, 8 is thermally stable but reacts photochemically. The different behavior is explained on the basis of an MNDO calculation. The valence isomers 4′ and 8′ represent thioquinonemethides, which are highly reactive components in [12π + 2π]cycloaddition processes (4 → 9, 10, 11; 8 → 12).
Electronic Transitions in Tetrathiafulvalene and Its Radical Cation: A Theoretical Contribution
2001
The low-lying electronic states of tetrathiafulvalene (TTF) and its radical cation (TTF+) have been studied using the multistate extension of a multiconfigurational second-order perturbation method (MS−CASPT2). The minimum-energy equilibrium geometries optimized at the CASSCF level have a boatlike conformation for the neutral molecule, with no significant barrier toward planarity. A more aromatic planar structure is, however, found for the ionic system. For TTF, the calculations of the vertical excitation energies comprise valence singlet and triplet states as well as the lowest members of the Rydberg series converging to the first ionization limit. Valence doublet states have been consider…
MVPACK: a package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.
2010
We present a FORTRAN code based on a new powerful and efficient computational approach to solve the double exchange problem for high-nuclearity MV clusters containing arbitrary number of localized spins and itinerant electrons. We also report some examples in order to show the possibilities of the program.
Nonstationary response envelope probability densities of nonlinear oscillators
2006
The nonstationary random response of a class of lightly damped nonlinear oscillators subjected to Gaussian white noise is considered. An approximate analytical method for determining the response envelope statistics is presented. Within the framework of stochastic averaging, the procedure relies on the Markovian modeling of the response envelope process through the definition of an equivalent linear system with response-dependent parameters. An approximate solution of the associated Fokker-Planck equation is derived by resorting to a Galerkin scheme. Specifically, the nonstationary probability density function of the response envelope is expressed as the sum of a time-dependent Rayleigh dis…
Parallelization of adaptive MC integrators
1997
Monte Carlo (MC) methods for numerical integration seem to be embarassingly parallel on first sight. When adaptive schemes are applied in order to enhance convergence however, the seemingly most natural way of replicating the whole job on each processor can potentially ruin the adaptive behaviour. Using the popular VEGAS-Algorithm as an example an economic method of semi-micro parallelization with variable grain-size is presented and contrasted with another straightforward approach of macro-parallelization. A portable implementation of this semi-micro parallelization is used in the xloops-project and is made publicly available.
Two-variable First-Order Logic with Counting in Forests
2018
We consider an extension of two-variable, first-order logic with counting quantifiers and arbitrarily many unary and binary predicates, in which one distinguished predicate is interpreted as the mother-daughter relation in an unranked forest. We show that both the finite satisfiability and the general satisfiability problems for the extended logic are decidable in NExpTime. We also show that the decision procedure for finite satisfiability can be extended to the logic where two distinguished predicates are interpreted as the mother-daughter relations in two independent forests.
Macro-elements in the mixed boundary value problems
2000
The symmetric Galerkin boundary element method (SGBEM), applied to elastostatic problems, is employed in defining a model with BE macro-elements. The model is governed by symmetric operators and it is characterized by a small number of independent variables upon the interface between the macro-elements.
Video Streaming Distribution in VANETs
2011
Streaming applications will rapidly develop and contribute a significant amount of traffic in the near future. A problem, scarcely addressed so far, is how to distribute video streaming traffic from one source to all nodes in an urban vehicular network. This problem significantly differs from previous work on broadcast and multicast in ad hoc networks because of the highly dynamic topology of vehicular networks and the strict delay requirements of streaming applications. We present a solution for intervehicular communications, called Streaming Urban Video (SUV), that 1) is fully distributed and dynamically adapts to topology changes, and 2) leverages the characteristics of streaming applica…