In: International Journal of Quantum Chemistry, 2005, vol. 102, p. 119-131
Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F,...
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In: Physical Chemistry Chemical Physics, 2005, vol. 7(8), p. 1732-1738
In the present work, the ZORA spin–orbit Hamiltonian, in conjunction with the gauge including orbital (GIAO) method based on DFT theory has been used to calculate ¹⁹⁵Pt chemical shift of ¹⁹⁵PtClxBr6–x²⁻ complexes. Excellent agreement with experiments has been obtained for calculations bearing on optimized geometries and all electrons triple zeta +...
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In: Computer Physics Communications, 2004, vol. 158 (1), p. 1-11
We present a practical scheme for the evaluation of nonstandard two-electron integrals including the factors rk₁₂exp(−γr²₁₂) which have been appeared recently, where k>=-1 is an integer. The method used throughout this paper is based on the highly efficient Head-Gordon and Pople (HGP) approach of evaluation of electron repulsion integrals (ERI). Thus only straightforward...
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In: Computer Physics Communications, 2004, vol. 163(3), p. 133-142
An algorithm for the generation of adaptive radial grids used in density functional theory or quantum chemical calculations is described. Our approach is general and can be applied for the integration over Slater or Gaussian type functions with only minor modifications. The relative error of the integration is fully controlled by the algorithm within a specified range of exponential parameters...
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In: Chemical Physics Letters, 2004, vol. 399(4-6), p. 433-439
The new DFT based ligand field (LF) model is proposed to calculate the g- and A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large...
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In: Computational Materials Science, 2005, vol. 33(1-3), p. 175-183
We study the structural and electronic properties of tantalum compounds, i.e. TaC and TaN, by means of accurate first principle total energy calculations using the full-potential linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method. The calculations are based on density functional theory and we use the local density approximation (LDA) as well as the generalized gradient...
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In: Materials Chemistry and Physics, 2005, vol. 91(1), p. 185-191
A theoretical study of the structural, electronic and optical properties of KMgF₃ is presented using the full-potential linearized augmented plane wave method (FP-LAPW). In this approach, the local density approximation was used for the exchange-correlation potentials. First, we present the main features of the structural and electronic properties of this compound, where the electronic band...
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Thèse de doctorat : Università della Svizzera italiana, 2004 ; 2004ECO005.
In the first part of this work we address the problem of parameter misspecification in a generic class of stochastic volatility models. We extend the approach proposed by Avellaneda, Levy and Paràs (1995) (hereafter ALP) by moving from a framework with uncertain volatility to the uncertainty on volatility process parameters. We assume that parameter values of the stochastic volatility model are...
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Thèse de doctorat : Université de Fribourg, 2003 ; no 1416.
La partie distale du Bassin molassique, classique bassin d’avant-pays, constitue le lieu de préservation de la Molasse du Jura. Cette série sédimentaire a pu recouvrir durant l’Oligo-Miocène une grande partie de la chaîne du Jura actuelle. Aujourd’hui on ne la retrouve que sporadiquement piégée dans les vallées synclinales ou préservée dans des remplissages karstiques. La litho-...
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Thèse de doctorat : Université de Fribourg, 2002 ; no 1386.
The secretory pathway is a complex endomembrane system essential for all eukaryotic cells. It transports proteins to the extracellular space or to the vacuole. All proteins which are secreted are synthesized at the endoplasmic reticulum (ER) and have a signal peptide in common. The signal peptide is necessary for the transport into the lumen of the ER where the correct folding of the protein...
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