Discontinuous Molecular Dynamics for Semi-Flexible and Rigid Bodies

A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and interaction rules are derived from Lagrangian mechanics in the presence of constraints. This approach is most suitable when the body is composed of relatively few point masses or is semi-flexible. In the second method, the equations of rigid bodies are used to derive explicit analytical expressions for the free evolution of arbitrary rigid molecules and to construct a simple scheme for computing interaction rules. Efficient algorithms for the search for the times of interaction events are designed in this context, and the handling of missed interaction events is discussed.Comment: 16 pages, double column revte

Indefinite Knapsack Separable Quadratic Programming: Methods and Applications

Quadratic programming (QP) has received significant consideration due to an extensive list of applications. Although polynomial time algorithms for the convex case have been developed, the solution of large scale QPs is challenging due to the computer memory and speed limitations. Moreover, if the QP is nonconvex or includes integer variables, the problem is NP-hard. Therefore, no known algorithm can solve such QPs efficiently. Alternatively, row-aggregation and diagonalization techniques have been developed to solve QP by a sub-problem, knapsack separable QP (KSQP), which has a separable objective function and is constrained by a single knapsack linear constraint and box constraints. KSQP can therefore be considered as a fundamental building-block to solve the general QP and is an important class of problems for research. For the convex KSQP, linear time algorithms are available. However, if some quadratic terms or even only one term is negative in KSQP, the problem is known to be NP-hard, i.e. it is notoriously difficult to solve. The main objective of this dissertation is to develop efficient algorithms to solve general KSQP. Thus, the contributions of this dissertation are five-fold. First, this dissertation includes comprehensive literature review for convex and nonconvex KSQP by considering their computational efficiencies and theoretical complexities. Second, a new algorithm with quadratic time worst-case complexity is developed to globally solve the nonconvex KSQP, having open box constraints. Third, the latter global solver is utilized to develop a new bounding algorithm for general KSQP. Fourth, another new algorithm is developed to find a bound for general KSQP in linear time complexity. Fifth, a list of comprehensive applications for convex KSQP is introduced, and direct applications of indefinite KSQP are described and tested with our newly developed methods. Experiments are conducted to compare the performance of the developed algorithms with that of local, global, and commercial solvers such as IBM CPLEX using randomly generated problems in the context of certain applications. The experimental results show that our proposed methods are superior in speed as well as in the quality of solutions

Unbounded High Dynamic Range Photography Using a Modulo Camera

This paper presents a novel framework to extend the dynamic range of images called Unbounded High Dynamic Range (UHDR) photography with a modulo camera. A modulo camera could theoretically take unbounded radiance levels by keeping only the least significant bits. We show that with limited bit depth, very high radiance levels can be recovered from a single modulus image with our newly proposed unwrapping algorithm for natural images. We can also obtain an HDR image with details equally well preserved for all radiance levels by merging the least number of modulus images. Synthetic experiment and experiment with a real modulo camera show the effectiveness of the proposed approach.United States. Dept. of Defense. Assistant Secretary of Defense for Research & Engineering (United States. Air Force Contract FA8721-05-C-0002)SUTD-MIT (Joint Doctoral Fellowship