This book is concerned with computing in materio: that is, unconventional computing performed by directly harnessing the physical properties of materials. It offers an overview of the field, covering four main areas of interest: theory, practice, applications and implications. Each chapter synthesizes current understanding by deliberately bringing together researchers across a collection of related research projects. The book is useful for graduate students, researchers in the field, and the general scientific reader who is interested in inherently interdisciplinary research at the intersections of computer science, biology, chemistry, physics, engineering and mathematics.

This book provides algorithms and ideas for computationalists. Subjects treated include low-level algorithms, bit wizardry, combinatorial generation, fast transforms like the Fourier transform, and fast arithmetic for both real numbers and finite fields. Various optimization techniques are described and the actual performance of many given implementations is examined. The focus is on material that does not usually appear in textbooks on algorithms. The implementations are done in C++ and the GP language, written for POSIX-compliant platforms such as the Linux and BSD operating systems.

This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Data, Matter, Design presents a comprehensive overview of current design processes that rely on the input of data and use of computational design strategies, and their relationship to an array of outputs. Technological changes, through the use of computational tools and processes, have radically altered and influenced our relationship to cities and the methods by which we design architecture, urban, and landscape systems. This book presents a wide range of curated projects and contributed texts by leading architects, urbanists, and designers that transform data as an abstraction, into spatial, experiential, and performative configurations within urban ecologies, emerging materials, robotic agents, adaptive fields, and virtual constructs. Richly illustrated with over 200 images, Data, Matter, Design is an essential read for students, academics, and professionals to evaluate and discuss how data in design methodologies and theoretical discourses have evolved in the last two decades and why processes of data collection, measurement, quantification, simulation, algorithmic control, and their integration into methods of reading and producing spatial conditions, are becoming vital in academic and industry practices.

Soft condensed matter physics relies on a fundamental understanding at the interface between physics, chemistry, biology, and engineering for a host of materials and circumstances that are related to, but outside, the traditional definition of condensed matter physics. Featuring contributions from leading researchers in the field, this book uniquely discusses both the contemporary experimental and computational manifestations of soft condensed matter systems. From particle tracking and image analysis, novel materials and computational methods, to confocal microscopy and bacterial assays, this book will equip the reader for collaborative and interdisciplinary research efforts relating to a range of modern problems in nonlinear and non-equilibrium systems. It will enable both graduate students and experienced researchers to supplement a more traditional understanding of thermodynamics and statistical systems with knowledge of the techniques used in contemporary investigations. Color versions of a selection of the figures are available at www.cambridge.org/9780521115902.

Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.

This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

This book gives a comprehensive account of the formulation and computational treatment of basic geometrically linear models in 1D. To set the stage, it assembles some preliminaries regarding necessary modelling, computational and mathematical tools. Thereafter, the remaining parts are concerned with the actual catalogue of computational material models. To this end, after starting out with elasticity as a reference, further 15 different basic variants of material models (5 x each of {visco-elasticity, plasticity, visco-plasticity}, respectively) are systematically explored. The presentation for each of these basic material models is a stand-alone account and follows in each case the same structure. On the one hand, this allows, in the true sense of a catalogue, to consult each of the basic material models separately without the need to refer to other basic material models. On the other hand, even though this somewhat repetitious concept may seem tedious, it allows to compare the formulation and resulting algorithmic setting of the various basic material models and thereby to uncover, in detail, similarities and differences. In particular, the response of each basic material model is analysed for the identical histories (Zig-Zag, Sine, Ramp) of prescribed strain and stress so as to clearly showcase and to contrast to each other the characteristics of the various modelling options.