Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

A polarizable quantum mechanics and molecular mechanics model has been extended to account for the difference between the macroscopic electric field and the actual electric field felt by the solute molecule. This enables the calculation of effective microscopic properties which can be related to macroscopic susceptibilities directly comparable with experimental results. By seperating the discrete local field into two distinct contribution we define two different microscopic properties, the so-called solute and effective properties. The solute properties account for the pure solvent effects, i.e., effects even when the macroscopic electric field is zero, and the effective properties account for both the pure solvent effects and the effect from the induced dipoles in the solvent due to the macroscopic electric field. We present results for the linear and nonlinear polarizabilities of water and acetonitrile both in the gas phase and in the liquid phase. For all the properties we find that the pure solvent effect increases the properties whereas the induced electric field decreases the properties. Furthermore, we present results for the refractive index, third-harmonic generation (THG), and electric field induced second-harmonic generation (EFISH) for liquid water and acetonitrile. We find in general good agreement between the calculated and experimental results for the refractive index and the THG susceptibility. For the EFISH susceptibility, however, the difference between experiment and theory is larger since the orientational effect arising from the static electric field is not accurately described

Local description of quantum inseparability

We show how to decompose any density matrix of the simplest binary composite systems, whether separable or not, in terms of only product vectors. We determine for all cases the minimal number of product vectors needed for such a decomposition. Separable states correspond to mixing from one to four pure product states. Inseparable states can be described as pseudomixtures of four or five pure product states, and can be made separable by mixing them with one or two pure product states.

Optimal generalized quantum measurements for arbitrary spin systems

Positive-operator-valued measurements on a finite number of N identically prepared systems of arbitrary spin J are discussed. Pure states are characterized in terms of Bloch-like vectors restricted by a SU(2J+1) covariant constraint. This representation allows for a simple description of the equations to be fulfilled by optimal measurements. We explicitly find the minimal positive-operator-valued measurement for the N=2 case, a rigorous bound for N=3, and set up the analysis for arbitrary N.

Minimal optimal generalized quantum measurements

Optimal and finite positive operator valued measurements on a finite number N of identically prepared systems have recently been presented. With physical realization in mind, we propose here optimal and minimal generalized quantum measurements for two-level systems. We explicitly construct them up to N = 7 and verify that they are minimal up to N = 5.

Separability and distillability of multiparticle quantum systems

We present a family of 3-qubit states to which any arbitrary state can be depolarized. We fully classify those states with respect to their separability and distillability properties. This provides a sufficient condition for nonseparability and distillability for arbitrary states. We generalize our results to N-particle states.

Generalized Schmidt decomposition and classification of three-quantum-bit states

We prove for any pure three-quantum-bit state the existence of local bases which allow one to build a set of five orthogonal product states in terms of which the state can be written in a unique form. This leads to a canonical form which generalizes the two-quantum-bit Schmidt decomposition. It is uniquely characterized by the five entanglement parameters. It leads to a complete classification of the three-quantum-bit states. It shows that the right outcome of an adequate local measurement always erases all entanglement between the other two parties.

General Interaction Picture from Action Principle for Mechanics

In this paper we consider a general action principle for mechanics written by means of the elements of a Lie algebra. We study the physical reasons why we have to choose precisely a Lie algebra to write the action principle. By means of such an action principle we work out the equations of motion and a technique to evaluate perturbations in a general mechanics that is equivalent to a general interaction picture. Classical or quantum mechanics come out as particular cases when we make realizations of the Lie algebra by derivations into the algebra of products of functions or operators, respectively. Later on we develop in particular the applications of the action principle to classical and quantum mechanics, seeing that in this last case it agrees with Schwinger's action principle. The main contribution of this paper is to introduce a perturbation theory and an interaction picture of classical mechanics on the same footing as in quantum mechanics.

Local description of quantum inseparability

We show how to decompose any density matrix of the simplest binary composite systems, whether separable or not, in terms of only product vectors. We determine for all cases the minimal number of product vectors needed for such a decomposition. Separable states correspond to mixing from one to four pure product states. Inseparable states can be described as pseudomixtures of four or five pure product states, and can be made separable by mixing them with one or two pure product states.

Dinàmica de sistemes mesoscòpics amb correlacions quàntiques mitjançant la formulació de de Broglie-Bohm

Per a determinar la dinàmica espai-temporal completa d’un sistema quàntic tridimensional de N partícules cal integrar l’equació d’Schrödinger en 3N dimensions. La capacitat dels ordinadors actuals permet fer-ho com a molt en 3 dimensions. Amb l’objectiu de disminuir el temps de càlcul necessari per a integrar l’equació d’Schrödinger multidimensional, es realitzen usualment una sèrie d’aproximacions, com l’aproximació de Born–Oppenheimer o la de camp mig. En general, el preu que es paga en realitzar aquestes aproximacions és la pèrdua de les correlacions quàntiques (o entrellaçament). Per tant, és necessari desenvolupar mètodes numèrics que permetin integrar i estudiar la dinàmica de sistemes mesoscòpics (sistemes d’entre tres i unes deu partícules) i en els que es tinguin en compte, encara que sigui de forma aproximada, les correlacions quàntiques entre partícules. Recentment, en el context de la propagació d’electrons per efecte túnel en materials semiconductors, X. Oriols ha desenvolupat un nou mètode [Phys. Rev. Lett. 98, 066803 (2007)] per al tractament de les correlacions quàntiques en sistemes mesoscòpics. Aquesta nova proposta es fonamenta en la formulació de la mecànica quàntica de de Broglie– Bohm. Així, volem fer notar que l’enfoc del problema que realitza X. Oriols i que pretenem aquí seguir no es realitza a fi de comptar amb una eina interpretativa, sinó per a obtenir una eina de càlcul numèric amb la que integrar de manera més eficient l’equació d’Schrödinger corresponent a sistemes quàntics de poques partícules. En el marc del present projecte de tesi doctoral es pretén estendre els algorismes desenvolupats per X. Oriols a sistemes quàntics constituïts tant per fermions com per bosons, i aplicar aquests algorismes a diferents sistemes quàntics mesoscòpics on les correlacions quàntiques juguen un paper important. De forma específica, els problemes a estudiar són els següents: (i) Fotoionització de l’àtom d’heli i de l’àtom de liti mitjançant un làser intens. (ii) Estudi de la relació entre la formulació de X. Oriols amb la aproximació de Born–Oppenheimer. (iii) Estudi de les correlacions quàntiques en sistemes bi- i tripartits en l’espai de configuració de les partícules mitjançant la formulació de de Broglie–Bohm.

Universality of optimal measurements

We present optimal and minimal measurements on identical copies of an unknown state of a quantum bit when the quality of measuring strategies is quantified with the gain of information (Kullback-or mutual information-of probability distributions). We also show that the maximal gain of information occurs, among isotropic priors, when the state is known to be pure. Universality of optimal measurements follows from our results: using the fidelity or the gain of information, two different figures of merits, leads to exactly the same conclusions for isotropic distributions. We finally investigate the optimal capacity of N copies of an unknown state as a quantum channel of information.

Renormalization-group improvement of the spectrum of hydrogenlike atoms with massless fermions

We obtain the next-to-next-to-leading-logarithmic renormalization-group improvement of the spectrum of hydrogenlike atoms with massless fermions by using potential NRQED. These results can also be applied to the computation of the muonic hydrogen spectrum where we are able to reproduce some known double logarithms at O(m¿s6). We compare with other formalisms dealing with logarithmic resummation available in the literature.

Wave propagation in a medium with disordered excitability

The effect of quenched disorder on the propagation of autowaves in excitable media is studied both experimentally and numerically in relation to the light-sensitive Belousov-Zhabotinsky reaction. The spatial disorder is introduced through a random distribution with two different levels of transmittance. In one dimension the (time-averaged) wave speed is smaller than the corresponding to a homogeneous medium with the mean excitability. Contrarily, in two dimensions the velocity increases due to the roughening of the front. Results are interpreted using kinematic and scaling arguments. In particular, for d = 2 we verify a theoretical prediction of a power-law dependence for the relative change of the propagation speed on the disorder amplitude.

Many worlds in one

A generic prediction of inflation is that the thermalized region we inhabit is spatially infinite. Thus, it contains an infinite number of regions of the same size as our observable universe, which we shall denote as O regions. We argue that the number of possible histories which may take place inside of an O region, from the time of recombination up to the present time, is finite. Hence, there are an infinite number of O regions with identical histories up to the present, but which need not be identical in the future. Moreover, all histories which are not forbidden by conservation laws will occur in a finite fraction of all O regions. The ensemble of O regions is reminiscent of the ensemble of universes in the many-world picture of quantum mechanics. An important difference, however, is that other O regions are unquestionably real.

Mecánica clásica en el espacio de Hilbert

We continue our study of classical mechanics using the methods of quantum mechanics. A Hilbert space is introduced, new conservation laws deduced, and the possibility of representing by new methods the many body classical problem discussed.