From NWChem to NWChemEx: Evolving with the computational chemistry landscape
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 …
computers to understand and solve complex chemical problems. As the hardware and …
[HTML][HTML] Open source molecular modeling
The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …
dependent on quality software applications. Open source software development provides …
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions
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 …
GPU-based platforms, using localized atom-centered basis functions and real-space …
[图书][B] Solving Nonlinear Equations with Iterative Methods: Solvers and Examples in Julia
CT Kelley - 2022 - SIAM
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 …
implementation. It is a sequel to [111], which used MATLAB for the solvers and examples …
Accelerated application development: The ORNL Titan experience
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 …
is now widespread in the high performance computing community, with many applications …
Molecular dynamics simulation: methods and application
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 …
biology. Thermodynamics-based methods, including molecular dynamics (MD) simulations …
Charge transport in DNA nanowires connected to carbon nanotubes
DNA is perhaps the worlds most controllable nanowire, with potential applications in
nanoelectronics and sensing. However, understanding of its charge transport (CT) …
nanoelectronics and sensing. However, understanding of its charge transport (CT) …
[PDF][PDF] Updating the SPP benchmark suite for extreme-scale systems
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 …
Benchmark Suite for Extreme-Scale Systems Gregory Bauer, Victor Anisimov, Galen Arnold …
Kinship and loss
DW Riggs, E Peel, DW Riggs, E Peel - … studies: An introduction to the field, 2016 - Springer
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 …
the loss of a companion animal, and in the case of pregnancy loss), while in others certain …
[PDF][PDF] Expanding Blue Waters with improved acceleration capability
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 …
petaflop/s on a broad mix of scientific applications, is the largest system ever built by Cray. It …