Physics : calculations for A-level.

Manual diseñado para ayudar al alumno a obtener el máximo provecho y garantizar que se cumplan los objetivos necesarios de As y A Level de Física. Teoría relevante es descrita en cada capítulo y se le acompaña ejemplos de trabajo. Al final de cada capítulo hay una serie de ejercicios de examen para los cuales hay respuestas y consejos. Los temas del libro son: la forma de abordar un cálculo, matemáticas esenciales (fracciones, porcentaje, ecuaciones, exponentes, logaritmos), unidades y dimensiones, mecánica (velocidad, aceleración y fuerza, trabajo y energía), oscilaciones y ondas, instrumentos ópticos (microscopio, telescopio), electricidad y magnetismo, física atómica y nuclear, astronomía (distancias de las estrellas, los planetas y sus órbitas).

AS - A Level physics : mechanics and materials, waves and particles.

Guía de bolsillo para la revisión de los temas clave en el área de física para alumnos de bachillerato (segundo ciclo de educación secundaria), niveles AS y A, con trescientas preguntas rápidas y sus respuestas, organizadas en secciones temáticas y con consejos de examen. Contiene: fundamentos, mecánica, radioactividad, física de partículas, electricidad, materiales sólidos, ondas y método experimental.

Edexcel A2 Unit 4 Physics : physics on the move.

Guía de apoyo para alumnos de educación secundaria de segundo ciclo que sigan la especificación de Edexcel en el nivel A2 del área de física. Está estructurada en tres secciones: una introducción con una breve explicación de los enfoques y técnicas a utilizar para contestar correctamente las preguntas del examen; una guía de contenidos con los conceptos y temas básicos (mecánica, campos eléctricos y magnéticos, física de partículas) acompañados de ejemplos para explicar la teoría e ilustrar los ejercicios que pueden aparecer en la prueba oficial; y una sección con dos ejemplos de examen y dos juegos de respuestas para cada uno comentadas por un examinador.

Experiments in modern physics.

Con el objetivo de destacar la importancia de la física experimental y las técnicas de laboratorio, el libro presenta una serie de experimentos de nivel avanzado que enfatizan la investigación experimental y que permitirán a los alumnos relacionar los temas clave de la física avanzada con las mediciones realizadas por ellos mismos. Incluye experimentos sobre cuantización, electrones en sólidos, electrónica y recopilación de datos, láser, óptica, espectroscopía de alta resolución, resonancia magnética, detectores de partículas y decaimiento radiactivo, dispersión y coincidencia, elementos de teoría estadística.

Physics: IB Diploma Programme.

Esta guía contiene una revisión de todos los temas de física para el Programa del Diploma de Bachillerato Internacional (IB Diploma). Los temas del libro son: medidas experimentales y la evaluación interna, cinemática, fuerzas y movimiento, proyectiles, el movimiento armónico simple, ondas, el fenómeno de la onda, física térmica, termodinámica, corrientes eléctricas, el campo y el potencial, inducción electromagnética, física atómica y nuclear, fuentes de energía, radiación solar y el efecto greenhouse, el cambio climático, tecnologías para reducir el cambio climático, energías renovables, el poder nuclear, tecnología digital, astrofísica, comunicaciones, ondas electromagnéticas.

Physics: Cambridge IGCSE Coursebook.

Este libro ha sido escrito específicamente para el Cambridge IGCSE en la asignatura de enseñanza secundaria de física. Los temas del libro son: midiendo la longitud y el volumen, calculando la aceleración, masa, peso y gravedad, el momento de una fuerza, la ley de Hooke, conservación de la energía, la energía que nosotros usamos, las fuerzas y la teoría cinética, la temperatura, radiación, física de las ondas, electricidad y magnetismo, los campos magnéticos, la corriente en circuitos eléctricos, las fuerzas electromagnéticas, el átomo nuclear, radioactividad.

Critical analysis and extension of the Hirshfeld atoms in molecules

The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be used for charged molecules, eliminates arbitrariness in the choice of the promolecule, and increases the magnitudes of the charges. The resulting "Hirshfeld-I charges" correlate well with electrostatic potential derived atomic charges

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

Electron localization function at the correlated level

The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate this function for correlated wave functions have been carried out. Here, a formulation of ELF valid for mono- and multiconfigurational wave functions is given and compared with previous recently reported approaches. The method described does not require the use of the homogeneous electron gas to define the ELF, at variance with the ELF definition given by Becke. The effect of the electron correlation in the ELF, introduced by means of configuration interaction with singles and doubles calculations, is discussed in the light of the results derived from a set of atomic and molecular systems

Energy partitioning for "fuzzy" atoms

The total energy of molecule in terms of 'fuzzy atoms' presented as sum of one- and two-atomic energy components is described. The divisions of three-dimensional physical space into atomic regions exhibit continuous transition from one to another. The energy components are on chemical energy scale according to proper definitions. The Becke's integration scheme and weight function determines realization of method which permits effective numerical integrations

One- and two-center physical space partitioning of the energy in the density functional theory

A conceptually new approach is introduced for the decomposition of the molecular energy calculated at the density functional theory level of theory into sum of one- and two-atomic energy components, and is realized in the "fuzzy atoms" framework. (Fuzzy atoms mean that the three-dimensional physical space is divided into atomic regions having no sharp boundaries but exhibiting a continuous transition from one to another.) The new scheme uses the new concept of "bond order density" to calculate the diatomic exchange energy components and gives them unexpectedly close to the values calculated by the exact (Hartree-Fock) exchange for the same Kohn-Sham orbitals