Introduction to Scientific and Technical Computing

This book fills a unique gap. While topical books exist for parallel programming, high performance computing, programming languages, molecular simulation theory, DFT and specific developer tools, none is explicitly focused on engineering and scientific researchers using computational science and early grad students needing to get up and running immediately, or upper division students who are working to get a jump start on grad school. A definitive book on this topic would be invaluable to students in aerospace, mechanical, petroleum and chemical engineering, as well as materials science, chemistry, physics, engineering mechanics, geosciences and beyond.

Frank Willmore completed his PhD in chemical engineering in 2006 at the University of Texas under the direction of Isaac C Sanchez, studying the role of free volume in small molecule diffusion. After a brief foray into the construction sector, Frank returned to research and began postdoctoral work using GPUs for molecular simulation. In May of 2010, he joined the high performance computing team at the Texas Advanced Computing Center as a consultant focused on chemical engineering and materials science software applications and developed their first short course on CUDA programming for their Summer Supercomputing Institute. Frank received a National Research Council award to study free volume in materials at the National Institute of Standards and Technology for all of 2011. Frank remained at TACC until 2014 and has since pursued consulting projects, including a project with the Glotzer group at the University of Michigan, building analytical and visual extensions to the HOOMD software package.

Eric Jankowski is an assistant professor of Materials Science and Engineering at Boise State University. His research group uses computer simulations to understand how the arrangements of molecules can be controlled through thermodynamic self-assembly. Eric was a Director’s Fellow at the National Renewable Energy Laboratory and a postdoctoral research associate at the University of Colorado, Boulder. He earned his PhD in chemical engineering in 2012 from the University of Michigan, Ann Arbor, working with Sharon Glotzer to develop efficient heuristics for predicting thermodynamically stable arrangements of small particles.

Coray Colina is Professor in the Department of Chemistry at the University of Florida with an affiliate appointment in Materials Science and Nuclear Engineering. She obtained her PhD in Chemical Engineering at North Carolina State University working with Keith E. Gubbins and was a Postdoctoral Research Associate in the Department of Chemistry at the University of North Carolina at Chapel Hill, working with Lee Pedersen. She was previously a faculty member at Simon Bolivar University, Venezuela, and joined the Department of Materials Science and Engineering at The Pennsylvania State University as Associate Professor in 2007. Her group strives to understand and predict structure-property relations in functional materials, such as polymeric membranes, hydrogels, biomolecules, and alternative ionic liquids. They use a variety of simulation techniques to gain further understanding of these systems by providing unique insight into structural aspects and phenomena. Complementary to experimental investigations, their work is helping to analyze and interpret experimental results, as well as to predict performance of new materials to guide future experimental design efforts.