Entropy of a correlated system of nucleons

Realistic nucleon-nucleon interactions induce correlations to the nuclear many-body system, which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this fragmentation affects the thermodynamical properties of nuclear matter. In particular, we show that the entropy can be computed with the help of a spectral function, which can be evaluated in terms of the self-energy obtained in the self-consistent Green's function approach. Results for the density and temperature dependences of the entropy per particle for symmetric nuclear matter are presented and compared to the results of lowest order finite-temperature Brueckner-Hartree-Fock calculations. The effects of correlations on the calculated entropy are small, if the appropriate quasiparticle approximation is used. The results demonstrate the thermodynamical consistency of the self-consistent T-matrix approximation for the evaluation of the Green's functions.

Density matrix functional theory that includes pairing correlations

The extension of density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the application of existing DFT plus pairing approaches to atoms, molecules, ultracooled and magnetically trapped atomic Fermi gases, and atomic nuclei where the number of particles is conserved exactly. The connection with Hartree-Fock-Bogoliubov (HFB) theory is discussed, and the method of quasilocal reduction of the nonlocal theory is also described. This quasilocal reduction allows equations of motion to be obtained which are much simpler for numerical solution than the equations corresponding to the nonlocal case. Our theory is applied to the study of some even Sn isotopes, and the results are compared with those obtained in the standard HFB theory and with the experimental ones.

Julio Palacios : un físico español de categoría universal.

Se trata de la biografía de uno de los científicos españoles de mayor proyección internacional: Julio Palacios. Fue licenciado en Ciencias Físicas y en Ciencias Exactas en la Universidad de Barcelona, y catedrático de Termología de la Universidad Central. En la Universidad de Leiden (Países Bajos) trabajó con el profesor Kamerlingh Onnes en el estudio del comportamiento de los gases nobles a baja temperatura. Colaboró también con la Universidad de Madrid y con el Laboratorio de Investigaciones Físicas de la Junta de Ampliación de Estudios e Investigaciones Científicas (JAE), en el que investigan también los mejores físicos de la época, como Miguel Catalán, Arturo Duperier, etc. Sus trabajos tuvieron repercusión internacional y, a raíz de ello, la Fundación Rockefeller donó un edificio dotado de instalaciones para la investigación científica del más alto nivel: el Instituto Nacional de Física y Química. En él, Palacios dirigió la sección de rayos X, creando una auténtica escuela española en ese campo. A lo largo de su vida también trabaja en termodinámica de gases a muy bajas temperaturas, electroquímica, óptica fisiológica, magnetismo, física nuclear, biofísica, relatividad, etc. Escribió 186 artículos de investigación y más de una docena de monografías y textos universitarios. A los 65 años publicó su Análisis Dimensional que tuvo un gran impacto en Europa y en los últimos años de su vida puso en duda la teoría de la relatividad de Einstein. Palacios fue vicerrector de la Universidad de Madrid y vicepresidente del Instituto de España. Entonces, la figura científica con más autoridad en España. Desde su puesto preeminente impulsó la reorganización de las Reales Academias y de la Real Sociedad Española de Física y Química; así como la transformación de la JAE en el Consejo Superior de Investigaciones Científicas.

Physics 2 for OCR.

Este volumen se ha desarrollado para cubrir la nueva especificación del Nivel Avanzado (AS) de Ciencia del año dos mil ocho y ha sido respaldado por el OCR. Los objetivos están claramente definidos, para que los estudiantes sepan exactamente qué es lo que necesitan aprender. Las preguntas de auto-evaluación y el modelo de examen al final de cada capítulo, ofrecen oportunidades para el estudio independiente. Viene con un CD-ROM que proporciona información adicional y enlaces a sitios web libres, llenos de actividades de aprendizaje electrónico para el avance de los alumnos que lo necesiten y fomentar así la ampliación del conocimiento . Física 2 permite a los alumnos aprender sobre:impulso; impulso y las leyes de Newton; movimiento circular; campos gravitacionales; oscilaciones; física térmica; gases ideales; campos eléctricos; campos magnéticos; inducción electromagnética; condensadores; estructura atómica; física nuclear; radiactividad; radiografías; métodos de diagnóstico en medicina; uso de la ecografía en la medicina; la naturaleza del universo; la evolución del universo. Tiene un glosario de palabras clave, respuestas a la autoevaluación e índice.

Vibration and two-photon absorption

The rigorous and transparent treatment of the effects of nuclear vibrational motion in two-photon absorption (TPA) was discussed. Perturbation formula for diatomic molecules were developed and applied to the X¹Σ+–A¹Π transition in CO. The analysis showed that the vibrations played an important role in TPA, just as their role in the calculation of conventional nonlinear optical (NLO) hyperpolarizabilities

Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: (1) the shift in the equilibrium geometry (known as nuclear relaxation), and (2) the change in the shape of the potential energy surface (known as curvature). Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the effect of nuclear relaxation on dynamic vibrational hyperpolarizabilities in the infinite frequency approximation. In this paper the finite field approach is extended to include, within the infinite frequency approximation, the effect of curvature on the major dynamic nonlinear optical processes

A new efficient approach to the direct restricted active space self-consistent field method

An implicitly parallel method for integral-block driven restricted active space self-consistent field (RASSCF) algorithms is presented. The approach is based on a model space representation of the RAS active orbitals with an efficient expansion of the model subspaces. The applicability of the method is demonstrated with a RASSCF investigation of the first two excited states of indole

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined

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

A new all-round density functional based on spin states and SN2 barriers

We report here a new empirical density functional that is constructed based on the performance of OPBE and PBE for spin states and SN 2 reaction barriers and how these are affected by different regions of the reduced gradient expansion. In a previous study [Swart, Sol̀, and Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)] we already reported how, by switching between OPBE and PBE, one could obtain both the good performance of OPBE for spin states and reaction barriers and that of PBE for weak interactions within one and the same (SSB-sw) functional. Here we fine tuned this functional and include a portion of the KT functional and Grimme's dispersion correction to account for π- π stacking. Our new SSB-D functional is found to be a clear improvement and functions very well for biological applications (hydrogen bonding, π -π stacking, spin-state splittings, accuracy of geometries, reaction barriers)

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduced