A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory

Azimuthal correlations of electrons from heavy-flavor decay with hadrons in p plus p and Au plus Au collisions at root s(NN)=200 GeV

Measurements of electrons from the decay of open-heavy-flavor mesons have shown that the yields are suppressed in Au+Au collisions compared to expectations from binary-scaled p+p collisions. These measurements indicate that charm and bottom quarks interact with the hot dense matter produced in heavy-ion collisions much more than expected. Here we extend these studies to two-particle correlations where one particle is an electron from the decay of a heavy-flavor meson and the other is a charged hadron from either the decay of the heavy meson or from jet fragmentation. These measurements provide more detailed information about the interactions between heavy quarks and the matter, such as whether the modification of the away-side-jet shape seen in hadron-hadron correlations is present when the trigger particle is from heavy-meson decay and whether the overall level of away-side-jet suppression is consistent. We statistically subtract correlations of electrons arising from background sources from the inclusive electron-hadron correlations and obtain two-particle azimuthal correlations at root s(NN) = 200 GeV between electrons from heavy-flavor decay with charged hadrons in p+p and also first results in Au+Au collisions. We find the away-side-jet shape and yield to be modified in Au+Au collisions compared to p+p collisions.

Anomalous dephasing scattering rate of two-dimensional electrons in double quantum well structures

The results on the measurement of electrical conductivity and magnetoconductivity of a GaAs double quantum well between 0.5 and 1.1 K are reported. The zero magnetic-field conductivity is well described from the point of view of contributions made by both the weak localization and electron-electron interaction. At low field and low temperature, the magnetoconductivity is dominated by the weak localization effect only. Using the weak localization method, we have determined the electron dephasing times tau(phi) and tunneling times tau(t). Concerning tunneling, we concluded that tau(t) presents a minimum around the balance point; concerning dephasing, we observed an anomalous dependence on temperature and conductivity (or elastic mean free path) of tau(phi). This anomalous behavior cannot be explained in terms of the prevailing concepts for the electron-electron interaction in high-mobility two-dimensional electron systems.

Integrable open-boundary conditions for the q-deformed supersymmetric U model of strongly correlated electrons

A general graded reflection equation algebra is proposed and the corresponding boundary quantum inverse scattering method is formulated. The formalism is applicable to all boundary lattice systems where an invertible R-matrix exists. As an application, the integrable open-boundary conditions for the q-deformed supersymmetric U model of strongly correlated electrons are investigated. The diagonal boundary K-matrices are found and a class of integrable boundary terms are determined. The boundary system is solved by means of the coordinate space Bethe ansatz technique and the Bethe ansatz equations are derived. As a sideline, it is shown that all R-matrices associated with a quantum affine superalgebra enjoy the crossing-unitarity property. (C) 1998 Elsevier Science B.V.

Off-diagonal long-range order in a supersymmetric integrable model of correlated electrons

A new model for correlated electrons is presented which is integrable in one-dimension. The symmetry algebra of the model is the Lie superalgebra gl(2\1) which depends on a continuous free parameter. This symmetry algebra contains the eta pairing algebra as a subalgebra which is used to show that the model exhibits Off-Diagonal Long-Range Order in any number of dimensions.

Integrable Kondo impurities in the one-dimensional supersymmetric U model of strongly correlated electrons

Integrable Kondo impurities in the one-dimensional supersymmetric U model of strongly correlated electrons are studied by means of the boundary graded quantum inverse scattering method. The boundary K-matrices depending on the local magnetic moments of the impurities are presented as non-trivial realizations of the reflection equation algebras in an impurity Hilbert space. Furthermore, the model Hamiltonian is diagonalized and the Bethe ansatz equations are derived. It is interesting to note that our model exhibits a free parameter in the bulk Hamiltonian but no free parameter exists on the boundaries. This is in sharp contrast to the impurity models arising from the supersymmetric t-J and extended Hubbard models where there is no free parameter in the bulk but there is a free parameter on each boundary.

New integrable model of correlated electrons with off-diagonal long-range order from so(5) symmetry

We present a new integrable model for correlated electrons which is based on so(5) symmetry. By using an eta-pairing realization we construct eigenstates of the Hamiltonian with off-diagonal long-range order. It is also shown that these states lie in the ground state sector. We exactly solve the model on a one-dimensional lattice by the Bethe ansatz.

A new integrable model of strongly correlated electrons with Hubbard-like interaction

A new completely integrable model of strongly correlated electrons is proposed which describes two competitive interactions: one is the correlated one-particle hopping, the other is the Hubbard-like interaction. The integrability follows from the fact that the Hamiltonian is derivable from a one-parameter family of commuting transfer matrices. The Bethe ansatz equations are derived by algebraic Bethe ansatz method.

Distribució de revistes científiques en format digital

L'aparició de les revistes en format digital posa de nou de manifest la necessitat de disposar de bons mecanismes de distribució i accés a les mateixes. Això encara esdevé més rellevant en els actuals moments de concentració en grans grups empresarials de l'edició i la distribució de les revistes de l'anomenat àmbit científic, tècnic i mèdic (STM: “scientific, technical and medical”). Davant d'aquest fenomen, encara ho tenen més complicat les publicacions amb una circulació més restringida per raons de llengua o d'especialització. És el cas de moltes revistes publicades a Catalunya, editades i distribuïdes per canals diferents als del sistema STM comercial internacional. Davant d’aquesta problemàtica, el Consorci de Biblioteques Universitàries de Catalunya (CBUC) ha encarregat el present informe. Un dels objectius fonamentals del CBUC és facilitar l'accés dels usuaris a la informació especialitzada; dins d'aquesta es vol prestar un suport especial als continguts creats a Catalunya per tal de facilitar-ne la seva utilització i contribuir al seu desenvolupament futur. Dins l’actual moment de canvi provocat per la irrupció de l’edició digital, es corre el risc de que els continguts catalans no tinguin la suficient presència i utilització en aquest nou suport, cosa que suposaria un evident endarreriment. Per tal d’evitar-ho, el CBUC vol explorar les implicacions i les possibilitats de crear plataformes o portals per a la difusió de les revistes erudites catalanes, en el cas que no ho puguin fer pels canals comercials internacionals. A nivell operatiu aquest informe intenta respondre a les següents preguntes: Què és un portal de revistes científiques?, Quins elements s’han de preveure en la seva constitució?, Quines alternatives de servei hi ha?, Quines problemàtiques tècniques es plantegen? i Existeixen iniciatives o inquietuds semblants a les plantejades pel CBUC?

Distribució de radionúclids naturals en una marjal càrstica del Mediterrani occidental: la marjal de Peníscola

L’objectiu principal d’aquest estudi es determinar les concentracions de Rn i dels quatre isòtops de Ra al llarg de la Marjal de Peníscola, per tal de determinar els processos geoquímics principals responsables de les altes concentracions observades.

dEICbian: una distribució GNU/LINUX personalitzada per laboratoris de docència

En aquest projecte es desenvolupa una distribució GNU/Linux adaptada als laboratoris de docència del departament d’enginyeria de la informació i de les comunicacions. Partint de una anàlisi exhaustiu de les necessitats del departament i gràcies a la col·laboració dels seus membres s’ha realitzat la distribució dEICbian, un sistema que permetrà facilitar les tasques docents als laboratoris del departament. Amb l’objectiu de mantenir el sistema actualitzat també s’ha desenvolupat un generador de noves versions de la distribució dEICbian per tal de garantir tenir, sempre, un sistema modern i lliure d’errors als laboratoris del departament. L’opinió dels usuaris, expressada mitjançant enquestes, ha estat favorable i ara només resta el darrer pas: la seva implementació als laboratoris.