While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

These days, computer-based simulation is considered the quintessential approach to exploring new ideas in the different disciplines of science, engineering and technology (SET). To perform simulations, a physical system needs to be modeled using mathematics; these models are often represented by linear time-invariant (LTI) continuous-time (CT) systems. Oftentimes these systems are subject to additional algebraic constraints, leading to first- or second-order differential-algebraic equations (DAEs), otherwise known as descriptor systems. Such large-scale systems generally lead to massive memory requirements and enormous computational complexity, thus restricting frequent simulations, which are required by many applications. To resolve these complexities, the higher-dimensional system may be approximated by a substantially lower-dimensional one through model order reduction (MOR) techniques. Computational Methods for Approximation of Large-Scale Dynamical Systems discusses computational techniques for the MOR of large-scale sparse LTI CT systems. Although the book puts emphasis on the MOR of descriptor systems, it begins by showing and comparing the various MOR techniques for standard systems. The book also discusses the low-rank alternating direction implicit (LR-ADI) iteration and the issues related to solving the Lyapunov equation of large-scale sparse LTI systems to compute the low-rank Gramian factors, which are important components for implementing the Gramian-based MOR. Although this book is primarly aimed at post-graduate students and researchers of the various SET disciplines, the basic contents of this book can be supplemental to the advanced bachelor's-level students as well. It can also serve as an invaluable reference to researchers working in academics and industries alike. Features: Provides an up-to-date, step-by-step guide for its readers. Each chapter develops theories and provides necessary algorithms, worked examples, numerical experiments and related exercises. With the combination of this book and its supplementary materials, the reader gains a sound understanding of the topic. The MATLAB® codes for some selected algorithms are provided in the book. The solutions to the exercise problems, experiment data sets and a digital copy of the software are provided on the book's website; The numerical experiments use real-world data sets obtained from industries and research institutes.

Computational methods in Power Systems require significant inputs from diverse disciplines, such as data base structures, numerical analysis etc. Strategic decisions in sparsity exploitation and algorithm design influence large-scale simulation and high-speed computations. Selection of programming paradigm shapes the design, its modularity and reusability. This has a far reaching effect on software maintenance. Computational Methods for Large Sparse Power Systems Analysis: An Object Oriented Approach provides a unified object oriented (OO) treatment for power system analysis. Sparsity exploitation techniques in OO paradigm are emphasized to facilitate large scale and fast computing. Specific applications like large-scale load flow, short circuit analysis, state estimation and optimal power flow are discussed within this framework. A chapter on modeling and computational issues in power system dynamics is also included. Motivational examples and illustrations are included throughout the book. A library of C++ classes provided along with this book has classes for transmission lines, transformers, substation etc. A CD-ROM with C++ programs is also included. It contains load flow, short circuit analysis and network topology processor applications. Power system data is provided and systems up to 150 buses can be studied. Other Special Features: This book is the first of its kind, covering power system applications designed with an OO perspective. Chapters on object orientation for modeling of power system computations, data structure, large sparse linear system solver, sparse QR decomposition in an OO framework are special features of this book.

Provides a basic understanding of both the underlying mathematics and the computational methods used to solve inverse problems.

Computational Methods and Production Engineering: Research and Development is an original book publishing refereed, high quality articles with a special emphasis on research and development in production engineering and production organization for modern industry. Innovation and the relationship between computational methods and production engineering are presented. Contents include: Finite Element method (FEM) modeling/simulation; Artificial neural networks (ANNs); Genetic algorithms; Evolutionary computation; Fuzzy logic; neuro-fuzzy systems; Particle swarm optimization (PSO); Tabu search and simulation annealing; and optimization techniques for complex systems. As computational methods currently have several applications, including modeling manufacturing processes, monitoring and control, parameters optimization and computer-aided process planning, this book is an ideal resource for practitioners. - Presents cutting-edge computational methods for production engineering - Explores the relationship between applied computational methods and production engineering - Presents new innovations in the field - Edited by a key researcher in the field

"This book contains the latest research developments in manufacturing technology and its optimization, and demonstrates the fundamentals of new computational approaches and the range of their potential application"--Provided by publisher.

This book treats state-of-the-art computational methods for power flow studies and contingency analysis. In the first part the authors present the relevant computational methods and mathematical concepts. In the second part, power flow and contingency analysis are treated. Furthermore, traditional methods to solve such problems are compared to modern solvers, developed using the knowledge of the first part of the book. Finally, these solvers are analyzed both theoretically and experimentally, clearly showing the benefits of the modern approach.