Large-scale electronic structure simulations coupled to an empirical modeling approach are critical as they present a robust way to predict various quantum phen

This edited book aims to present the state of the art in research and development of the convergence of high-performance computing and parallel programming for

This edited book aims to present the state of the art in research and development of the convergence of high-performance computing and parallel programming for

Applications augmented with adaptive capabilities are becoming common in parallel computing environments. For large-scale scientific applications, dynamic adjus

Electronic structure theory has become a powerful predictive tool in chemistry. Results from calculations provide insights into understanding a variety of mater