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Energy Eigenvalues (energy + eigenvalue)

Distribution by Scientific Domains
Physics and Astronomy40%

Selected Abstracts

Core-level shifts in complex metallic systems from first principle

PHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 11 2006
Weine Olovsson
Abstract We show that core-level binding energy shifts (CLS) can be reliably calculated within density functional theory. The scheme includes both the initial (electron energy eigenvalue) as well as final state (relaxation due to core-hole screening) effects in the same framework. The results include CLS as a function of composition in substitutional random bulk and surface alloys. Sensitivity of the CLS to the local chemical environment in the bulk and at the surface is demonstrated. A possibility to use the CLS for structural determination is discussed. Finally, an extension of the model is made for Auger kinetic energy shift calculations. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]

Application of the asymptotic iteration method to the exponential cosine screened Coulomb potential

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 5 2007
O. Bayrak
Abstract We present the iterative solutions of the radial Schrödinger equation for the exponential cosine screened Coulomb (ECSC) potential for any n and l quantum states by applying the asymptotic iteration method (AIM). We show that it is possible to obtain the solution as accurate as the other methods without any perturbation. Furthermore, there are no tedious mathematical difficulties and restrictions on finding the energy eigenvalues for any n and l quantum numbers. Our results are in excellent agreement with the ones published in the literature. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [source]

Degeneracy of confined D -dimensional harmonic oscillator

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2007
H. E. Montgomery Jr.
Abstract Using the mathematical properties of the confluent hypergeometric functions, the conditions for the incidental, simultaneous, and interdimensional degeneracy of the confined D -dimensional (D > 1) harmonic oscillator energy levels are derived, assuming that the isotropic confinement is defined by an infinite potential well and a finite radius Rc. Very accurate energy eigenvalues are obtained numerically by finding the roots of the confluent hypergeometric functions that confirm the degeneracy conditions. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [source]

Two-dimensional hydrogen atom confined in circles, angles, and circular sectors

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2005
L. Chaos-Cador
Abstract The Schrödinger equation for the 2D hydrogen atom is separable in circular coordinates (, = , , = tan,1y/x). In this article the energy eigenvalues and eigenfunctions of such an atom in three different situations of confinement inside (a) a circle (0 , , , ,0, 0 , , , 2,), (b) an angle (0 , , , ,, 0 , , , ,0), and (c) a circular sector (0 , , , ,0, 0 , , , ,0) are explicitly constructed. Characteristic properties of the atom in its ground state for each situation of confinement such as the polarizability for (a) and electric dipole moment for (b) and (c) are also evaluated. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source]

Evaluating the electronic energy eigenvalues for A2B6 crystals obtained with the GGGA+U functional

PHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 6 2010
Stepan V. Syrotyuk
Abstract Electronic energy bands of ZnS, ZnSe, and ZnTe crystals evaluated within the mixed basis approach with using the core Bloch states and plane waves. The exchange-correlation potential has been derived from the new exchange-correlation-energy functional including the density gradient corrections and the intra-atomic Coulomb term U. The calculated energy band structure parameters of the crystals show an improvement compared with the LDA results. The semicore Zn 3d state energies are closer to experimental data than those obtained within the LDA approach. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]