First Steps in Numerical Scientific Computing

First Steps in Numerical Scientific Computing guides students from a starting position where they have elementary skills in a programming language, to a point where they have been exposed to the basics of numerical mathematics and high performance computing. Taking a hands-on approach, the textbook includes numerous case studies and exercises throughout, presented in parallel in two high-level programming languages (two of Fortran(-95), C(++) and Python - tbc), thus giving students a choice to work in their own preferred language. All examples and exercises are presented online through a companion web site.

Following an introduction to scientific computing, the book goes on to discuss elementary programming and software architecture and development. This is followed by detailed chapters on linear algebra, numerical mathematics and high-performance programming.

Whilst there are many books on programming, and many books on numerical methods, this is the only modern primer on numerical scientific computing. The textbook will be invaluable for advanced undergraduates and postgraduate students across the physical sciences, in particular students who are starting computational projects, preparing for PhD research or an industrial career in computational chemistry. It will also be a useful quick-reference guide for more experienced computational scientists.