Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …

We present an implementation of all-electron density-functional theory for massively parallel
GPU-based platforms, using localized atom-centered basis functions and real-space …

This book on solvers for nonlinear equations is a user-oriented guide to algorithms and
implementation. It is a sequel to [111], which used MATLAB for the solvers and examples …

The use of computational accelerators such as NVIDIA GPUs and Intel Xeon Phi processors
is now widespread in the high performance computing community, with many applications …

The complexity of the 3D structure of a protein is still challenging in the area of structural
biology. Thermodynamics-based methods, including molecular dynamics (MD) simulations …

DNA is perhaps the worlds most controllable nanowire, with potential applications in
nanoelectronics and sensing. However, understanding of its charge transport (CT) …

Updating the SPP Benchmark Suite for Extreme-Scale Systems Page 1 Updating the SPP
Benchmark Suite for Extreme-Scale Systems Gregory Bauer, Victor Anisimov, Galen Arnold …

This chapter explores how personhood is routinely denied in the context of certain losses (ie
the loss of a companion animal, and in the case of pregnancy loss), while in others certain …

Blue Waters, the first open-science supercomputer to achieve a sustained rate of one
petaflop/s on a broad mix of scientific applications, is the largest system ever built by Cray. It …