A general treatment of geometric phases and dynamical invariants

Based only on the parallel-transport condition, we present a general method to compute Abelian or non-Abelian geometric phases acquired by the basis states of pure or mixed density operators, which also holds for nonadiabatic and noncyclic evolution. Two interesting features of the non-Abelian geometric phase obtained by our method stand out: i) it is a generalization of Wilczek and Zee`s non-Abelian holonomy, in that it describes nonadiabatic evolution where the basis states are parallelly transported between distinct degenerate subspaces, and ii) the non-Abelian character of our geometric phase relies on the transitional evolution of the basis states, even in the nondegenerate case. We apply our formalism to a two-level system evolving nonadiabatically under spontaneous decay to emphasize the non- Abelian nature of the geometric phase induced by the reservoir. We also show, through the generalized invariant theory, that our general approach encompasses previous results in the literature. Copyright (c) EPLA, 2008.

Maximally genuine multipartite entangled mixed X-states of N-qubits

For every possible spectrum of 2(N)-dimensional density operators, we construct an N-qubit X-state of the same spectrum and maximal genuine multipartite (GM-) concurrence, hence characterizing a global unitary transformation that -constrained to output X-states-maximizes the GM-concurrence of an arbitrary input mixed state of N qubits. We also apply semidefinite programming methods to obtain N-qubit X-states with maximal GM-concurrence for a given purity and to provide an alternative proof of optimality of a recently proposed set of density matrices for the purpose, the so-called X-MEMS. Furthermore, we introduce a numerical strategy to tailor a quantum operation that converts between any two given density matrices using a relatively small number of Kraus operators. We apply our strategy to design short operator-sum representations for the transformation between any given N-qubit mixed state and a corresponding X-MEMS of the same purity.

COMPLEXITY MEASURE: A QUANTUM INFORMATION APPROACH

In the past decades, all of the efforts at quantifying systems complexity with a general tool has usually relied on using Shannon's classical information framework to address the disorder of the system through the Boltzmann-Gibbs-Shannon entropy, or one of its extensions. However, in recent years, there were some attempts to tackle the quantification of algorithmic complexities in quantum systems based on the Kolmogorov algorithmic complexity, obtaining some discrepant results against the classical approach. Therefore, an approach to the complexity measure is proposed here, using the quantum information formalism, taking advantage of the generality of the classical-based complexities, and being capable of expressing these systems' complexity on other framework than its algorithmic counterparts. To do so, the Shiner-Davison-Landsberg (SDL) complexity framework is considered jointly with linear entropy for the density operators representing the analyzed systems formalism along with the tangle for the entanglement measure. The proposed measure is then applied in a family of maximally entangled mixed state.

Gaussian operator bases for correlated fermions

We formulate a general multi-mode Gaussian operator basis for fermions, to enable a positive phase-space representation of correlated Fermi states. The Gaussian basis extends existing bosonic phase-space methods to Fermi systems and thus allows first-principles dynamical or equilibrium calculations in quantum many-body Fermi systems. We prove the completeness of the basis and derive differential forms for products with one- and two-body operators. Because the basis satisfies fermionic superselection rules, the resulting phase space involves only c-numbers, without requiring anticommuting Grassmann variables. Furthermore, because of the overcompleteness of the basis, the phase-space distribution can always be chosen positive. This has important consequences for the sign problem in fermion physics.

Gaussian phase-space representations for fermions

We introduce a positive phase-space representation for fermions, using the most general possible multimode Gaussian operator basis. The representation generalizes previous bosonic quantum phase-space methods to Fermi systems. We derive equivalences between quantum and stochastic moments, as well as operator correspondences that map quantum operator evolution onto stochastic processes in phase space. The representation thus enables first-principles quantum dynamical or equilibrium calculations in many-body Fermi systems. Potential applications are to strongly interacting and correlated Fermi gases, including coherent behavior in open systems and nanostructures described by master equations. Examples of an ideal gas and the Hubbard model are given, as well as a generic open system, in order to illustrate these ideas.

Toy model for a relational formulation of quantum theory

In the absence of an external frame of reference-i.e., in background independent theories such as general relativity-physical degrees of freedom must describe relations between systems. Using a simple model, we investigate how such a relational quantum theory naturally arises by promoting reference systems to the status of dynamical entities. Our goal is twofold. First, we demonstrate using elementary quantum theory how any quantum mechanical experiment admits a purely relational description at a fundamental. Second, we describe how the original non-relational theory approximately emerges from the fully relational theory when reference systems become semi-classical. Our technique is motivated by a Bayesian approach to quantum mechanics, and relies on the noiseless subsystem method of quantum information science used to protect quantum states against undesired noise. The relational theory naturally predicts a fundamental decoherence mechanism, so an arrow of time emerges from a time-symmetric theory. Moreover, our model circumvents the problem of the collapse of the wave packet as the probability interpretation is only ever applied to diagonal density operators. Finally, the physical states of the relational theory can be described in terms of spin networks introduced by Penrose as a combinatorial description of geometry, and widely studied in the loop formulation of quantum gravity. Thus, our simple bottom-up approach (starting from the semiclassical limit to derive the fully relational quantum theory) may offer interesting insights on the low energy limit of quantum gravity.

A quantum Jensen-Shannon graph kernel using the continuous-time quantum walk

In this paper, we use the quantum Jensen-Shannon divergence as a means to establish the similarity between a pair of graphs and to develop a novel graph kernel. In quantum theory, the quantum Jensen-Shannon divergence is defined as a distance measure between quantum states. In order to compute the quantum Jensen-Shannon divergence between a pair of graphs, we first need to associate a density operator with each of them. Hence, we decide to simulate the evolution of a continuous-time quantum walk on each graph and we propose a way to associate a suitable quantum state with it. With the density operator of this quantum state to hand, the graph kernel is defined as a function of the quantum Jensen-Shannon divergence between the graph density operators. We evaluate the performance of our kernel on several standard graph datasets from bioinformatics. We use the Principle Component Analysis (PCA) on the kernel matrix to embed the graphs into a feature space for classification. The experimental results demonstrate the effectiveness of the proposed approach. © 2013 Springer-Verlag.

A continuous-time quantum walk kernel for unattributed graphs

Kernel methods provide a way to apply a wide range of learning techniques to complex and structured data by shifting the representational problem from one of finding an embedding of the data to that of defining a positive semidefinite kernel. In this paper, we propose a novel kernel on unattributed graphs where the structure is characterized through the evolution of a continuous-time quantum walk. More precisely, given a pair of graphs, we create a derived structure whose degree of symmetry is maximum when the original graphs are isomorphic. With this new graph to hand, we compute the density operators of the quantum systems representing the evolutions of two suitably defined quantum walks. Finally, we define the kernel between the two original graphs as the quantum Jensen-Shannon divergence between these two density operators. The experimental evaluation shows the effectiveness of the proposed approach. © 2013 Springer-Verlag.

Attributed graph similarity from the quantum Jensen-Shannon divergence

One of the most fundamental problem that we face in the graph domain is that of establishing the similarity, or alternatively the distance, between graphs. In this paper, we address the problem of measuring the similarity between attributed graphs. In particular, we propose a novel way to measure the similarity through the evolution of a continuous-time quantum walk. Given a pair of graphs, we create a derived structure whose degree of symmetry is maximum when the original graphs are isomorphic, and where a subset of the edges is labeled with the similarity between the respective nodes. With this compositional structure to hand, we compute the density operators of the quantum systems representing the evolution of two suitably defined quantum walks. We define the similarity between the two original graphs as the quantum Jensen-Shannon divergence between these two density operators, and then we show how to build a novel kernel on attributed graphs based on the proposed similarity measure. We perform an extensive experimental evaluation both on synthetic and real-world data, which shows the effectiveness the proposed approach. © 2013 Springer-Verlag.

Sensitivity of the NMR density matrix to pulse sequence parameters : a simplified analytic approach

We present a formalism for the analysis of sensitivity of nuclear magnetic resonance pulse sequences to variations of pulse sequence parameters, such as radiofrequency pulses, gradient pulses or evolution delays. The formalism enables the calculation of compact, analytic expressions for the derivatives of the density matrix and the observed signal with respect to the parameters varied. The analysis is based on two constructs computed in the course of modified density-matrix simulations: the error interrogation operators and error commutators. The approach presented is consequently named the Error Commutator Formalism (ECF). It is used to evaluate the sensitivity of the density matrix to parameter variation based on the simulations carried out for the ideal parameters, obviating the need for finite-difference calculations of signal errors. The ECF analysis therefore carries a computational cost comparable to a single density-matrix or product-operator simulation. Its application is illustrated using a number of examples from basic NMR spectroscopy. We show that the strength of the ECF is its ability to provide analytic insights into the propagation of errors through pulse sequences and the behaviour of signal errors under phase cycling. Furthermore, the approach is algorithmic and easily amenable to implementation in the form of a programming code. It is envisaged that it could be incorporated into standard NMR product-operator simulation packages.

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N = 3n + 1 approximate to 500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with N-A not equal N-B. The ground state (GS) and spin densities rho(r) = < S-r(z)> at site r are quite different for junctions with S = 1/2, 1, 3/2, and 2. The GS has finite total spin S-G = 2S(S) for even (odd) N and for M-G = S-G in the S-G spin manifold, rho(r) > 0(< 0) at sites of the larger (smaller) sublattice. S = 1/2 junctions have delocalized states and decreasing spin densities with increasing N. S = 1 junctions have four localized S-z = 1/2 states at the end of each arm and centered on the junction, consistent with localized states in S = 1 chains with finite Haldane gap. The GS of S = 3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S = 1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S = 3/2 or 2 junctions.

On the spectrum of frequently hypercyclic operators

A bounded linear operator $T$ on a Banach space $X$ is called frequently hypercyclic if there exists $x\in X$ such that the lower density of the set $\{n\in\N:T^nx\in U\}$ is positive for any non-empty open subset $U$ of $X$. Bayart and Grivaux have raised a question whether there is a frequently hypercyclic operator on any separable infinite dimensional Banach space. We prove that the spectrum of a frequently hypercyclic operator has no isolated points. It follows that there are no frequently hypercyclic operators on all complex and on some real hereditarily indecomposable Banach spaces, which provides a negative answer to the above question.

Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

Time-dependent density-functional theory is a rather accurate and efficient way to compute electronic excitations for finite systems. However, in the macroscopic limit (systems of increasing size), for the usual adiabatic random-phase, local-density, or generalized-gradient approximations, one recovers the Kohn-Sham independent-particle picture, and thus the incorrect band gap. To clarify this trend, we investigate the macroscopic limit of the exchange-correlation kernel in such approximations by means of an algebraical analysis complemented with numerical studies of a one-dimensional tight-binding model. We link the failure to shift the Kohn-Sham spectrum of these approximate kernels to the fact that the corresponding operators in the transition space act only on a finite subspace.

Development and applications of density matrix functional theory of generalized Hubbard Models

In dieser Doktorarbeit wird eine akkurate Methode zur Bestimmung von Grundzustandseigenschaften stark korrelierter Elektronen im Rahmen von Gittermodellen entwickelt und angewandt. In der Dichtematrix-Funktional-Theorie (LDFT, vom englischen lattice density functional theory) ist die Ein-Teilchen-Dichtematrix γ die fundamentale Variable. Auf der Basis eines verallgemeinerten Hohenberg-Kohn-Theorems ergibt sich die Grundzustandsenergie Egs[γgs] = min° E[γ] durch die Minimierung des Energiefunktionals E[γ] bezüglich aller physikalischer bzw. repräsentativer γ. Das Energiefunktional kann in zwei Beiträge aufgeteilt werden: Das Funktional der kinetischen Energie T[γ], dessen lineare Abhängigkeit von γ genau bekannt ist, und das Funktional der Korrelationsenergie W[γ], dessen Abhängigkeit von γ nicht explizit bekannt ist. Das Auffinden präziser Näherungen für W[γ] stellt die tatsächliche Herausforderung dieser These dar. Einem Teil dieser Arbeit liegen vorausgegangene Studien zu Grunde, in denen eine Näherung des Funktionals W[γ] für das Hubbardmodell, basierend auf Skalierungshypothesen und exakten analytischen Ergebnissen für das Dimer, hergeleitet wird. Jedoch ist dieser Ansatz begrenzt auf spin-unabhängige und homogene Systeme. Um den Anwendungsbereich von LDFT zu erweitern, entwickeln wir drei verschiedene Ansätze zur Herleitung von W[γ], die das Studium von Systemen mit gebrochener Symmetrie ermöglichen. Zuerst wird das bisherige Skalierungsfunktional erweitert auf Systeme mit Ladungstransfer. Eine systematische Untersuchung der Abhängigkeit des Funktionals W[γ] von der Ladungsverteilung ergibt ähnliche Skalierungseigenschaften wie für den homogenen Fall. Daraufhin wird eine Erweiterung auf das Hubbardmodell auf bipartiten Gittern hergeleitet und an sowohl endlichen als auch unendlichen Systemen mit repulsiver und attraktiver Wechselwirkung angewandt. Die hohe Genauigkeit dieses Funktionals wird aufgezeigt. Es erweist sich jedoch als schwierig, diesen Ansatz auf komplexere Systeme zu übertragen, da bei der Berechnung von W[γ] das System als ganzes betrachtet wird. Um dieses Problem zu bewältigen, leiten wir eine weitere Näherung basierend auf lokalen Skalierungseigenschaften her. Dieses Funktional ist lokal bezüglich der Gitterplätze formuliert und ist daher anwendbar auf jede Art von geordneten oder ungeordneten Hamiltonoperatoren mit lokalen Wechselwirkungen. Als Anwendungen untersuchen wir den Metall-Isolator-Übergang sowohl im ionischen Hubbardmodell in einer und zwei Dimensionen als auch in eindimensionalen Hubbardketten mit nächsten und übernächsten Nachbarn. Schließlich entwickeln wir ein numerisches Verfahren zur Berechnung von W[γ], basierend auf exakten Diagonalisierungen eines effektiven Vielteilchen-Hamilton-Operators, welcher einen von einem effektiven Medium umgebenen Cluster beschreibt. Dieser effektive Hamiltonoperator hängt von der Dichtematrix γ ab und erlaubt die Herleitung von Näherungen an W[γ], dessen Qualität sich systematisch mit steigender Clustergröße verbessert. Die Formulierung ist spinabhängig und ermöglicht eine direkte Verallgemeinerung auf korrelierte Systeme mit mehreren Orbitalen, wie zum Beispiel auf den spd-Hamilton-Operator. Darüber hinaus berücksichtigt sie die Effekte kurzreichweitiger Ladungs- und Spinfluktuationen in dem Funktional. Für das Hubbardmodell wird die Genauigkeit der Methode durch Vergleich mit Bethe-Ansatz-Resultaten (1D) und Quanten-Monte-Carlo-Simulationen (2D) veranschaulicht. Zum Abschluss wird ein Ausblick auf relevante zukünftige Entwicklungen dieser Theorie gegeben.

Optimization-Based Robotic Manipulation for Safe Interaction with Human Operators

This thesis investigates a method for human-robot interaction (HRI) in order to uphold productivity of industrial robots like minimization of the shortest operation time, while ensuring human safety like collision avoidance. For solving such problems an online motion planning approach for robotic manipulators with HRI has been proposed. The approach is based on model predictive control (MPC) with embedded mixed integer programming. The planning strategies of the robotic manipulators mainly considered in the thesis are directly performed in the workspace for easy obstacle representation. The non-convex optimization problem is approximated by a mixed-integer program (MIP). It is further effectively reformulated such that the number of binary variables and the number of feasible integer solutions are drastically decreased. Safety-relevant regions, which are potentially occupied by the human operators, can be generated online by a proposed method based on hidden Markov models. In contrast to previous approaches, which derive predictions based on probability density functions in the form of single points, such as most likely or expected human positions, the proposed method computes safety-relevant subsets of the workspace as a region which is possibly occupied by the human at future instances of time. The method is further enhanced by combining reachability analysis to increase the prediction accuracy. These safety-relevant regions can subsequently serve as safety constraints when the motion is planned by optimization. This way one arrives at motion plans that are safe, i.e. plans that avoid collision with a probability not less than a predefined threshold. The developed methods have been successfully applied to a developed demonstrator, where an industrial robot works in the same space as a human operator. The task of the industrial robot is to drive its end-effector according to a nominal sequence of grippingmotion-releasing operations while no collision with a human arm occurs.