Multiphysics simulations: Challenges and opportunities
We consider multiphysics applications from algorithmic and architectural perspectives,
where “algorithmic” includes both mathematical analysis and computational complexity, and …
where “algorithmic” includes both mathematical analysis and computational complexity, and …
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 …
Unified form language: A domain-specific language for weak formulations of partial differential equations
We present the Unified Form Language (UFL), which is a domain-specific language for
representing weak formulations of partial differential equations with a view to numerical …
representing weak formulations of partial differential equations with a view to numerical …
Auto-tuning a high-level language targeted to GPU codes
Determining the best set of optimizations to apply to a kernel to be executed on the graphics
processing unit (GPU) is a challenging problem. There are large sets of possible …
processing unit (GPU) is a challenging problem. There are large sets of possible …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
SPIRAL: Code generation for DSP transforms
Fast changing, increasingly complex, and diverse computing platforms pose central
problems in scientific computing: How to achieve, with reasonable effort, portable optimal …
problems in scientific computing: How to achieve, with reasonable effort, portable optimal …
Data reorganization in memory using 3D-stacked DRAM
In this paper we focus on common data reorganization operations such as shuffle,
pack/unpack, swap, transpose, and layout transformations. Although these operations …
pack/unpack, swap, transpose, and layout transformations. Although these operations …
A massively parallel tensor contraction framework for coupled-cluster computations
Precise calculation of molecular electronic wavefunctions by methods such as coupled-
cluster requires the computation of tensor contractions, the cost of which has polynomial …
cluster requires the computation of tensor contractions, the cost of which has polynomial …
Scalable work stealing
Irregular and dynamic parallel applications pose significant challenges to achieving
scalable performance on large-scale multicore clusters. These applications often require …
scalable performance on large-scale multicore clusters. These applications often require …