Newton-type Alternating Minimization Algorithm for Convex Optimization

We propose NAMA (Newton-type Alternating Minimization Algorithm) for solving structured nonsmooth convex optimization problems where the sum of two functions is to be minimized, one being strongly convex and the other composed with a linear mapping. The proposed algorithm is a line-search method over a continuous, real-valued, exact penalty function for the corresponding dual problem, which is computed by evaluating the augmented Lagrangian at the primal points obtained by alternating minimizations. As a consequence, NAMA relies on exactly the same computations as the classical alternating minimization algorithm (AMA), also known as the dual proximal gradient method. Under standard assumptions the proposed algorithm possesses strong convergence properties, while under mild additional assumptions the asymptotic convergence is superlinear, provided that the search directions are chosen according to quasi-Newton formulas. Due to its simplicity, the proposed method is well suited for embedded applications and large-scale problems. Experiments show that using limited-memory directions in NAMA greatly improves the convergence speed over AMA and its accelerated variant

Viscous regularization and r-adaptive remeshing for finite element analysis of lipid membrane mechanics

As two-dimensional fluid shells, lipid bilayer membranes resist bending and stretching but are unable to sustain shear stresses. This property gives membranes the ability to adopt dramatic shape changes. In this paper, a finite element model is developed to study static equilibrium mechanics of membranes. In particular, a viscous regularization method is proposed to stabilize tangential mesh deformations and improve the convergence rate of nonlinear solvers. The Augmented Lagrangian method is used to enforce global constraints on area and volume during membrane deformations. As a validation of the method, equilibrium shapes for a shape-phase diagram of lipid bilayer vesicle are calculated. These numerical techniques are also shown to be useful for simulations of three-dimensional large-deformation problems: the formation of tethers (long tube-like exetensions); and Ginzburg-Landau phase separation of a two-lipid-component vesicle. To deal with the large mesh distortions of the two-phase model, modification of vicous regularization is explored to achieve r-adaptive mesh optimization

A new method for aspherical surface fitting with large-volume datasets

In the framework of form characterization of aspherical surfaces, European National Metrology Institutes (NMIs) have been developing ultra-high precision machines having the ability to measure aspherical lenses with an uncertainty of few tens of nanometers. The fitting of the acquired aspherical datasets onto their corresponding theoretical model should be achieved at the same level of precision. In this article, three fitting algorithms are investigated: the Limited memory-Broyden-Fletcher-Goldfarb-Shanno (L-BFGS), the Levenberg–Marquardt (LM) and one variant of the Iterative Closest Point (ICP). They are assessed based on their capacities to converge relatively fast to achieve a nanometric level of accuracy, to manage a large volume of data and to be robust to the position of the data with respect to the model. Nev-ertheless, the algorithms are first evaluated on simulated datasets and their performances are studied. The comparison of these algorithms is extended on measured datasets of an aspherical lens. The results validate the newly used method for the fitting of aspherical surfaces and reveal that it is well adapted, faster and less complex than the LM or ICP methods.EMR

A variation of Broyden Class methods using Householder adaptive transforms

In this work we introduce and study novel Quasi Newton minimization methods based on a Hessian approximation Broyden Class-\textit{type} updating scheme, where a suitable matrix $\tilde{B}_k$ is updated instead of the current Hessian approximation $B_k$. We identify conditions which imply the convergence of the algorithm and, if exact line search is chosen, its quadratic termination. By a remarkable connection between the projection operation and Krylov spaces, such conditions can be ensured using low complexity matrices $\tilde{B}_k$ obtained projecting $B_k$ onto algebras of matrices diagonalized by products of two or three Householder matrices adaptively chosen step by step. Extended experimental tests show that the introduction of the adaptive criterion, which theoretically guarantees the convergence, considerably improves the robustness of the minimization schemes when compared with a non-adaptive choice; moreover, they show that the proposed methods could be particularly suitable to solve large scale problems where $L$-$BFGS$ performs poorly

Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects

Numerical modeling of nematic liquid crystals using the tensorial Landau-de Gennes (LdG) theory provides detailed insights into the structure and energetics of the enormous variety of possible topological defect configurations that may arise when the liquid crystal is in contact with colloidal inclusions or structured boundaries. However, these methods can be computationally expensive, making it challenging to predict (meta)stable configurations involving several colloidal particles, and they are often restricted to system sizes well below the experimental scale. Here we present an open-source software package that exploits the embarrassingly parallel structure of the lattice discretization of the LdG approach. Our implementation, combining CUDA/C++ and OpenMPI, allows users to accelerate simulations using both CPU and GPU resources in either single- or multiple-core configurations. We make use of an efficient minimization algorithm, the Fast Inertial Relaxation Engine (FIRE) method, that is well-suited to large-scale parallelization, requiring little additional memory or computational cost while offering performance competitive with other commonly used methods. In multi-core operation we are able to scale simulations up to supra-micron length scales of experimental relevance, and in single-core operation the simulation package includes a user-friendly GUI environment for rapid prototyping of interfacial features and the multifarious defect states they can promote. To demonstrate this software package, we examine in detail the competition between curvilinear disclinations and point-like hedgehog defects as size scale, material properties, and geometric features are varied. We also study the effects of an interface patterned with an array of topological point-defects.Comment: 16 pages, 6 figures, 1 youtube link. The full catastroph

Projection methods in conic optimization

There exist efficient algorithms to project a point onto the intersection of a convex cone and an affine subspace. Those conic projections are in turn the work-horse of a range of algorithms in conic optimization, having a variety of applications in science, finance and engineering. This chapter reviews some of these algorithms, emphasizing the so-called regularization algorithms for linear conic optimization, and applications in polynomial optimization. This is a presentation of the material of several recent research articles; we aim here at clarifying the ideas, presenting them in a general framework, and pointing out important techniques

Exploring potential energy surfaces in ground- and excited states

Chemical reactivity of atoms, molecules and ions is governed by their underlying potential energy surface. Calculating the whole potential energy surface within reasonable bounds, is impossible for all but the smallest molecules. Usually, only parts of the full potential energy surface can be studied, namely stationary points and the minimum energy paths connecting them. By comparing energies of stationary points and their separating barriers, conclusions regarding possible reactions mechanism, or their infeasibility, can be drawn. Taking excited states into account leads to further complications, as now multiple potential energy surfaces have to be considered and root flips between different excited states may occur, requiring effective state-tracking. Part II of this thesis describes the required methods to locate stationary points and minimum energy paths on potential energy surfaces, by using surface-walking, chain-of-states optimization and intrinsic reaction coordinate integration. Several approaches to state-tracking are presented in chapter 4. Results of this thesis are presented in Part III, containing two contributions to the field of photochemistry: chapter 12 provides a possible excited-state reaction mechanism for a biaryl cross-coupling reaction and offers a plausible explanation for its high regioselectivity. The second contribution is the development pysisyphus (chapter 13), an external optimizer implemented in python, aware of excited states and thus the core of this thesis. By implementing the state-tracking algorithms outlined in chapter 4 it allows effective and efficient optimizations of stationary points in ground- and excited-states. The performance of pysisyphus is verified for several established benchmark sets. Results for several excited-state optimizations are presented in section 13.3, where pysisyphus shows good performance for the optimization of sizeable transition-metal complexes

Super-Linear Convergence of Dual Augmented-Lagrangian Algorithm for Sparsity Regularized Estimation

We analyze the convergence behaviour of a recently proposed algorithm for regularized estimation called Dual Augmented Lagrangian (DAL). Our analysis is based on a new interpretation of DAL as a proximal minimization algorithm. We theoretically show under some conditions that DAL converges super-linearly in a non-asymptotic and global sense. Due to a special modelling of sparse estimation problems in the context of machine learning, the assumptions we make are milder and more natural than those made in conventional analysis of augmented Lagrangian algorithms. In addition, the new interpretation enables us to generalize DAL to wide varieties of sparse estimation problems. We experimentally confirm our analysis in a large scale $\ell_1$-regularized logistic regression problem and extensively compare the efficiency of DAL algorithm to previously proposed algorithms on both synthetic and benchmark datasets.Comment: 51 pages, 9 figure