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.

A Vector Signal Processing Approach to Color

Surface (Lambertain) color is a useful visual cue for analyzing material composition of scenes. This thesis adopts a signal processing approach to color vision. It represents color images as fields of 3D vectors, from which we extract region and boundary information. The first problem we face is one of secondary imaging effects that makes image color different from surface color. We demonstrate a simple but effective polarization based technique that corrects for these effects. We then propose a systematic approach of scalarizing color, that allows us to augment classical image processing tools and concepts for multi-dimensional color signals.

Comparing Support Vector Machines with Gaussian Kernels to Radial Basis Function Classifiers

The Support Vector (SV) machine is a novel type of learning machine, based on statistical learning theory, which contains polynomial classifiers, neural networks, and radial basis function (RBF) networks as special cases. In the RBF case, the SV algorithm automatically determines centers, weights and threshold such as to minimize an upper bound on the expected test error. The present study is devoted to an experimental comparison of these machines with a classical approach, where the centers are determined by $k$--means clustering and the weights are found using error backpropagation. We consider three machines, namely a classical RBF machine, an SV machine with Gaussian kernel, and a hybrid system with the centers determined by the SV method and the weights trained by error backpropagation. Our results show that on the US postal service database of handwritten digits, the SV machine achieves the highest test accuracy, followed by the hybrid approach. The SV approach is thus not only theoretically well--founded, but also superior in a practical application.

Vector-Based Integration of Local and Long-Range Information in Visual Cortex

Integration of inputs by cortical neurons provides the basis for the complex information processing performed in the cerebral cortex. Here, we propose a new analytic framework for understanding integration within cortical neuronal receptive fields. Based on the synaptic organization of cortex, we argue that neuronal integration is a systems--level process better studied in terms of local cortical circuitry than at the level of single neurons, and we present a method for constructing self-contained modules which capture (nonlinear) local circuit interactions. In this framework, receptive field elements naturally have dual (rather than the traditional unitary influence since they drive both excitatory and inhibitory cortical neurons. This vector-based analysis, in contrast to scalarsapproaches, greatly simplifies integration by permitting linear summation of inputs from both "classical" and "extraclassical" receptive field regions. We illustrate this by explaining two complex visual cortical phenomena, which are incompatible with scalar notions of neuronal integration.

Improving Multiclass Text Classification with the Support Vector Machine

We compare Naive Bayes and Support Vector Machines on the task of multiclass text classification. Using a variety of approaches to combine the underlying binary classifiers, we find that SVMs substantially outperform Naive Bayes. We present full multiclass results on two well-known text data sets, including the lowest error to date on both data sets. We develop a new indicator of binary performance to show that the SVM's lower multiclass error is a result of its improved binary performance. Furthermore, we demonstrate and explore the surprising result that one-vs-all classification performs favorably compared to other approaches even though it has no error-correcting properties.

Properties of Support Vector Machines

Support Vector Machines (SVMs) perform pattern recognition between two point classes by finding a decision surface determined by certain points of the training set, termed Support Vectors (SV). This surface, which in some feature space of possibly infinite dimension can be regarded as a hyperplane, is obtained from the solution of a problem of quadratic programming that depends on a regularization parameter. In this paper we study some mathematical properties of support vectors and show that the decision surface can be written as the sum of two orthogonal terms, the first depending only on the margin vectors (which are SVs lying on the margin), the second proportional to the regularization parameter. For almost all values of the parameter, this enables us to predict how the decision surface varies for small parameter changes. In the special but important case of feature space of finite dimension m, we also show that there are at most m+1 margin vectors and observe that m+1 SVs are usually sufficient to fully determine the decision surface. For relatively small m this latter result leads to a consistent reduction of the SV number.

Notes on PCA, Regularization, Sparsity and Support Vector Machines

We derive a new representation for a function as a linear combination of local correlation kernels at optimal sparse locations and discuss its relation to PCA, regularization, sparsity principles and Support Vector Machines. We first review previous results for the approximation of a function from discrete data (Girosi, 1998) in the context of Vapnik"s feature space and dual representation (Vapnik, 1995). We apply them to show 1) that a standard regularization functional with a stabilizer defined in terms of the correlation function induces a regression function in the span of the feature space of classical Principal Components and 2) that there exist a dual representations of the regression function in terms of a regularization network with a kernel equal to a generalized correlation function. We then describe the main observation of the paper: the dual representation in terms of the correlation function can be sparsified using the Support Vector Machines (Vapnik, 1982) technique and this operation is equivalent to sparsify a large dictionary of basis functions adapted to the task, using a variation of Basis Pursuit De-Noising (Chen, Donoho and Saunders, 1995; see also related work by Donahue and Geiger, 1994; Olshausen and Field, 1995; Lewicki and Sejnowski, 1998). In addition to extending the close relations between regularization, Support Vector Machines and sparsity, our work also illuminates and formalizes the LFA concept of Penev and Atick (1996). We discuss the relation between our results, which are about regression, and the different problem of pattern classification.

From Regression to Classification in Support Vector Machines

We study the relation between support vector machines (SVMs) for regression (SVMR) and SVM for classification (SVMC). We show that for a given SVMC solution there exists a SVMR solution which is equivalent for a certain choice of the parameters. In particular our result is that for $epsilon$ sufficiently close to one, the optimal hyperplane and threshold for the SVMC problem with regularization parameter C_c are equal to (1-epsilon)^{- 1} times the optimal hyperplane and threshold for SVMR with regularization parameter C_r = (1-epsilon)C_c. A direct consequence of this result is that SVMC can be seen as a special case of SVMR.

On the Noise Model of Support Vector Machine Regression

Support Vector Machines Regression (SVMR) is a regression technique which has been recently introduced by V. Vapnik and his collaborators (Vapnik, 1995; Vapnik, Golowich and Smola, 1996). In SVMR the goodness of fit is measured not by the usual quadratic loss function (the mean square error), but by a different loss function called Vapnik"s $epsilon$- insensitive loss function, which is similar to the "robust" loss functions introduced by Huber (Huber, 1981). The quadratic loss function is well justified under the assumption of Gaussian additive noise. However, the noise model underlying the choice of Vapnik's loss function is less clear. In this paper the use of Vapnik's loss function is shown to be equivalent to a model of additive and Gaussian noise, where the variance and mean of the Gaussian are random variables. The probability distributions for the variance and mean will be stated explicitly. While this work is presented in the framework of SVMR, it can be extended to justify non-quadratic loss functions in any Maximum Likelihood or Maximum A Posteriori approach. It applies not only to Vapnik's loss function, but to a much broader class of loss functions.

A Unified Framework for Regularization Networks and Support Vector Machines

Regularization Networks and Support Vector Machines are techniques for solving certain problems of learning from examples -- in particular the regression problem of approximating a multivariate function from sparse data. We present both formulations in a unified framework, namely in the context of Vapnik's theory of statistical learning which provides a general foundation for the learning problem, combining functional analysis and statistics.

An Equivalence Between Sparse Approximation and Support Vector Machines

In the first part of this paper we show a similarity between the principle of Structural Risk Minimization Principle (SRM) (Vapnik, 1982) and the idea of Sparse Approximation, as defined in (Chen, Donoho and Saunders, 1995) and Olshausen and Field (1996). Then we focus on two specific (approximate) implementations of SRM and Sparse Approximation, which have been used to solve the problem of function approximation. For SRM we consider the Support Vector Machine technique proposed by V. Vapnik and his team at AT&T Bell Labs, and for Sparse Approximation we consider a modification of the Basis Pursuit De-Noising algorithm proposed by Chen, Donoho and Saunders (1995). We show that, under certain conditions, these two techniques are equivalent: they give the same solution and they require the solution of the same quadratic programming problem.

Support Vector Machines: Training and Applications

The Support Vector Machine (SVM) is a new and very promising classification technique developed by Vapnik and his group at AT&T Bell Labs. This new learning algorithm can be seen as an alternative training technique for Polynomial, Radial Basis Function and Multi-Layer Perceptron classifiers. An interesting property of this approach is that it is an approximate implementation of the Structural Risk Minimization (SRM) induction principle. The derivation of Support Vector Machines, its relationship with SRM, and its geometrical insight, are discussed in this paper. Training a SVM is equivalent to solve a quadratic programming problem with linear and box constraints in a number of variables equal to the number of data points. When the number of data points exceeds few thousands the problem is very challenging, because the quadratic form is completely dense, so the memory needed to store the problem grows with the square of the number of data points. Therefore, training problems arising in some real applications with large data sets are impossible to load into memory, and cannot be solved using standard non-linear constrained optimization algorithms. We present a decomposition algorithm that can be used to train SVM's over large data sets. The main idea behind the decomposition is the iterative solution of sub-problems and the evaluation of, and also establish the stopping criteria for the algorithm. We present previous approaches, as well as results and important details of our implementation of the algorithm using a second-order variant of the Reduced Gradient Method as the solver of the sub-problems. As an application of SVM's, we present preliminary results we obtained applying SVM to the problem of detecting frontal human faces in real images.

A Note on Support Vector Machines Degeneracy

When training Support Vector Machines (SVMs) over non-separable data sets, one sets the threshold $b$ using any dual cost coefficient that is strictly between the bounds of $0$ and $C$. We show that there exist SVM training problems with dual optimal solutions with all coefficients at bounds, but that all such problems are degenerate in the sense that the "optimal separating hyperplane" is given by ${f w} = {f 0}$, and the resulting (degenerate) SVM will classify all future points identically (to the class that supplies more training data). We also derive necessary and sufficient conditions on the input data for this to occur. Finally, we show that an SVM training problem can always be made degenerate by the addition of a single data point belonging to a certain unboundedspolyhedron, which we characterize in terms of its extreme points and rays.

Robust Factor Analysis for Compositional Data

Factor analysis as frequent technique for multivariate data inspection is widely used also for compositional data analysis. The usual way is to use a centered logratio (clr) transformation to obtain the random vector y of dimension D. The factor model is then y = Λf + e (1) with the factors f of dimension k < D, the error term e, and the loadings matrix Λ. Using the usual model assumptions (see, e.g., Basilevsky, 1994), the factor analysis model (1) can be written as Cov(y) = ΛΛT + ψ (2) where ψ = Cov(e) has a diagonal form. The diagonal elements of ψ as well as the loadings matrix Λ are estimated from an estimation of Cov(y). Given observed clr transformed data Y as realizations of the random vector y. Outliers or deviations from the idealized model assumptions of factor analysis can severely effect the parameter estimation. As a way out, robust estimation of the covariance matrix of Y will lead to robust estimates of Λ and ψ in (2), see Pison et al. (2003). Well known robust covariance estimators with good statistical properties, like the MCD or the S-estimators (see, e.g. Maronna et al., 2006), rely on a full-rank data matrix Y which is not the case for clr transformed data (see, e.g., Aitchison, 1986). The isometric logratio (ilr) transformation (Egozcue et al., 2003) solves this singularity problem. The data matrix Y is transformed to a matrix Z by using an orthonormal basis of lower dimension. Using the ilr transformed data, a robust covariance matrix C(Z) can be estimated. The result can be back-transformed to the clr space by C(Y ) = V C(Z)V T where the matrix V with orthonormal columns comes from the relation between the clr and the ilr transformation. Now the parameters in the model (2) can be estimated (Basilevsky, 1994) and the results have a direct interpretation since the links to the original variables are still preserved. The above procedure will be applied to data from geochemistry. Our special interest is on comparing the results with those of Reimann et al. (2002) for the Kola project data