Search results for "Matrix representation"
showing 10 items of 13 documents
Analytic second derivatives for the spin-free exact two-component theory
2011
The formulation and implementation of the spin-free (SF) exact two-component (X2c) theory at the one-electron level (SFX2c-1e) is extended in the present work to the analytic evaluation of second derivatives of the energy. In the X2c-1e scheme, the four-component one-electron Dirac Hamiltonian is block diagonalized in its matrix representation and the resulting "electrons-only" two-component Hamiltonian is then used together with untransformed two-electron interactions. The derivatives of the two-component Hamiltonian can thus be obtained by means of simple manipulations of the parent four-component Hamiltonian integrals and derivative integrals. The SF version of X2c-1e can furthermore exp…
Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.
2013
A cost-effective treatment of scalar-relativistic effects on nuclear magnetic shieldings based on the spin-free exact-two-component theory in its one-electron variant (SFX2C-1e) is presented. The SFX2C-1e scheme gains its computational efficiency, in comparison to the four-component approach, from a focus on spin-free contributions and from the elimination of the small component. For the calculation of nuclear magnetic shieldings, the separation of spin-free and spin-dependent terms in the parent four-component theory is carried out here for the matrix representation of the Dirac equation in terms of a restricted-magnetically balanced gauge-including atomic orbital basis. The resulting spin…
Categories, Quantum Computing, and Swarm Robotics: A Case Study
2022
The swarms of robots are examples of artificial collective intelligence, with simple individual autonomous behavior and emerging swarm effect to accomplish even complex tasks. Modeling approaches for robotic swarm development is one of the main challenges in this field of research. Here, we present a robot-instantiated theoretical framework and a quantitative worked-out example. Aiming to build up a general model, we first sketch a diagrammatic classification of swarms relating ideal swarms to existing implementations, inspired by category theory. Then, we propose a matrix representation to relate local and global behaviors in a swarm, with diagonal sub-matrices describing individual featur…
Biorthonormal-basis method for the vector description of optical-fiber modes
1998
This paper gives the theoretical basis for the development of real vector modal methods to describe optical-fiber modes. To this end, the vector wave equations, which determine the electromagnetic fields, are written in terms of a pair of linear, nonself-adjoint operators, whose eigenvectors satisfy biorthogonality relations. The key of our method is to obtain a matrix representation of the vector wave equations in a basis that is defined by the modes of an auxiliary system. Our proposed technique can be applied to fibers with any profile, even those with a complex refractive index. An example is discussed to illustrate our approach.
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian.
2011
We report the implementation of analytic energy gradients for the evaluation of first-order electrical properties and nuclear forces within the framework of the spin-free (SF) exact two-component (X2c) theory. In the scheme presented here, referred to in the following as SFX2c-1e, the decoupling of electronic and positronic solutions is performed for the one-electron Dirac Hamiltonian in its matrix representation using a single unitary transformation. The resulting two-component one-electron matrix Hamiltonian is combined with untransformed two-electron interactions for subsequent self-consistent-field and electron-correlated calculations. The "picture-change" effect in the calculation of p…
Compactness of Fourier integral operators on weighted modulation spaces
2019
Using the matrix representation of Fourier integral operators with respect to a Gabor frame, we study their compactness on weighted modulation spaces. As a consequence, we recover and improve some compactness results for pseudodifferential operators.
The time-harmonic Maxwell equations
1996
In this chapter we shall see that the solution of the time-harmonic Maxwell equations with real coefficients can be transformed to time independent partial differential equations with complex coefficients. Then we introduce a finite element approximation proposed in [Křižek, Neittaanmaki, 1989]. A similar technique is analyzed in [Křižek, Neittaanmaki, 1984b], [Monk, 1992a] (for fully time dependent problems see, e.g., [Monk 1992b,c]).
Maxwell’s Equations
2012
The empirical basis of electrodynamics is defined by Faraday’s law of induction, by Gauss’ law, by the law of Biot and Savart and by the Lorentz force and the principle of universal conservation of electric charge. These laws can be tested – confirmed or falsified – in realistic experiments. The integral form of the laws deals with physical objects that are one-dimensional, two-dimensional, or three-dimensional, that is to say, objects such as linear wires, conducting loops, spatial charge distributions, etc. Thus, the integral form depends, to some extent, on the concrete experimental set-up. To unravel the relationships between seemingly different phenomena, one must switch from the integ…
A Statistical Matrix Representation Using Sliced Orthogonal Nonlinear Correlations for Pattern Recognition
2000
In pattern recognition, the choice of features to be detected is a critical factor to determine the success or failure of a method; much research has gone into finding the best features for particular tasks [1]. When images are detected by digital cameras, they are usually acquired as rectangular arrays of pixels, so the initial features are pixel values. Some methods use those pixel values directly for processing, for instance in normal matched filtering [2], whereas other methods execute some degree of pre-processing, such as binarizing the pixel values [3].
Numerical expressions for the computation of coincidence-summing correction factors in γ-ray spectrometry with HPGe detectors
2009
Numerical expressions to compute gamma-gamma and gamma-X(K) coincidence summing corrections were deduced by using a suitable computer program and a matrix representation of a decay scheme. For point sources only full-energy peak and total efficiencies are needed. Alternatively, values of peak-to-total ratio can be introduced. For extended sources, the same expressions can be considered with the introduction of "effective efficiencies". Examples of the use of the expressions for point sources and a particulate filter sample measured with a 60% relative efficiency HPGe detector are reported.