A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Three conjugated organic molecules that span a range of polarity and valence-bond/charge transfer characteristics were studied. It was found that dispersion can be insignificant, and that adequate treatment can be achieved with frequency-dependent field-induced vibrational coordinates (FD-FICs)

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Two common methods of accounting for electric-field-induced perturbations to molecular vibration are analyzed and compared. The first method is based on a perturbation-theoretic treatment and the second on a finite-field treatment. The relationship between the two, which is not immediately apparent, is made by developing an algebraic formalism for the latter. Some of the higher-order terms in this development are documented here for the first time. As well as considering vibrational dipole polarizabilities and hyperpolarizabilities, we also make mention of the vibrational Stark effec

Phase-field approach to spatial perturbations in normal Saffman-Taylor fingers

We make a numerical study of the effect that spatial perturbations have in normal Saffman-Taylor fingers driven at constant pressure gradients. We use a phase field model that allows for spatial variations in the Hele-Shaw cell. We find that, regardless of the specific way in which spatial perturbations are introduced, a lateral instability develops on the sides of the propagating Saffman-Taylor finger. Moreover, the instability exists regardless of the intensity of spatial perturbations in the cell as long as the perturbations are felt by the finger tip. If, as the finger propagates, the spatial perturbations felt by the tip change, the instability is nonperiodic. If, as the finger propagates, the spatial perturbations felt by the tip are persistent, the instability developed is periodic. In the later case, the instability is symmetrical or asymmetrical depending on the intensity of the perturbation.

Competition with forward contracts: a laboratory analysis motivated by electricity market design

We use experiments to study the efficiency effects for a market as a whole of adding the possibility of forward contracting to a pre-existing spot market. We deal separately with the cases where spot market competition is in quantities and where it is in supply functions. In both cases we compare the effect of adding a contract market with the introduction of an additional competitor, changing the market structure from a triopoly to a quadropoly. We find that, as theory suggests, for both types of competition the introduction of a forward market significantly lowers prices. The combination of supply function competition with a forward market leads to high efficiency levels.

Asymmetric demand information in uniform and discriminatory call auctions: an experimental analysis motivated by electricity markets

We study the outcomes of experimental multi-unit uniform and discriminatory auctions with demand uncertainty. Our study is motivated by the ongoing debate about market design in the electricity industry. Our main aim is to compare the effect of asymmetric demand-information between sellers on the performance of the two auction institutions. In our baseline conditions all sellers have the same information, whereas in our treatment conditions some sellers have better information than others. In both information conditions we find that average transaction prices and price volatility are not significantly different under the two auction institutions. However, when there is asymmetric information among sellers the discriminatory auction is significantly less efficient. These results are not in line with the typical arguments made in favor of discriminatory pricing in electricity industries; namely, lower consumer prices and less price volatility. Moreover, our results provide some indication that discriminatory auctions reduce technical efficiency relative to uniform auctions.

Demand elasticity and market power in the spanish electricity market

In this paper we check whether generator's bid behavior at the Spanish whosale electricity market is consistent with the hypothesis of profit maximization on their residual demands. Using OMEL data, we find the arc-elacticity of the residual demand around the system marginal price. The results suggest thet the larger firms are not actually profit-msximization. We argue how the regulatory environment may drive these results. Finally, we repeat the analysis for the first session of the intra-day market where presumably firms may not have the same incentives as in the day-ahead market.

Simulations of parasitic and intrinsic capacitances related to Multiple-Gate-Field-Effect Transistor architectures

Report for the scientific sojourn carried out at the Université Catholique de Louvain, Belgium, from March until June 2007. In the first part, the impact of important geometrical parameters such as source and drain thickness, fin spacing, spacer width, etc. on the parasitic fringing capacitance component of multiple-gate field-effect transistors (MuGFET) is deeply analyzed using finite element simulations. Several architectures such as single gate, FinFETs (double gate), triple-gate represented by Pi-gate MOSFETs are simulated and compared in terms of channel and fringing capacitances for the same occupied die area. Simulations highlight the great impact of diminishing the spacing between fins for MuGFETs and the trade-off between the reduction of parasitic source and drain resistances and the increase of fringing capacitances when Selective Epitaxial Growth (SEG) technology is introduced. The impact of these technological solutions on the transistor cut-off frequencies is also discussed. The second part deals with the study of the effect of the volume inversion (VI) on the capacitances of undoped Double-Gate (DG) MOSFETs. For that purpose, we present simulation results for the capacitances of undoped DG MOSFETs using an explicit and analytical compact model. It monstrates that the transition from volume inversion regime to dual gate behaviour is well simulated. The model shows an accurate dependence on the silicon layer thickness,consistent withtwo dimensional numerical simulations, for both thin and thick silicon films. Whereas the current drive and transconductance are enhanced in volume inversion regime, our results show thatintrinsic capacitances present higher values as well, which may limit the high speed (delay time) behaviour of DG MOSFETs under volume inversion regime.

Computation of an integral basis of a quartic number field

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Computation of an integral basis of quartic number field

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A functional equation related to the product in a quadratic number field

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