Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics combines an accessible introduction to GPUs and GPU programming with a comprehensive overview of the present state of GPU accelerated quantum mechanical methods, their implementation, as well as representative applications. The book begins with an introduction to parallel computing and the massively parallel hardware design underlying modern GPUs, contrasting this to modern central processing units (CPUs). This is followed by an overview of programming models and software libraries that are available for GPU software development as required for quantum mechanical applications, as well as the considerations that have to be kept in mind when developing software for GPUs or hybrid CPU/GPU systems. The second part of the book details the different methods of quantum chemistry and condensed matter physics for which GPU accelerated software implementations have been developed. This section of the book begins with an overview chapter on electronic structure methods to guide the reader through the rest of the book. This overview chapter identifies the computationally expensive parts of the various different methods, and points to the relevant following chapters which explain how these computational bottlenecks can be accelerated on GPU or hybrid CPU/GPU computational platforms.