We consider multiphysics applications from algorithmic and architectural perspectives,
where “algorithmic” includes both mathematical analysis and computational complexity, and …

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 …

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 …

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 …

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 …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Fast changing, increasingly complex, and diverse computing platforms pose central
problems in scientific computing: How to achieve, with reasonable effort, portable optimal …

In this paper we focus on common data reorganization operations such as shuffle,
pack/unpack, swap, transpose, and layout transformations. Although these operations …

Precise calculation of molecular electronic wavefunctions by methods such as coupled-
cluster requires the computation of tensor contractions, the cost of which has polynomial …

Autotuning refers to the automatic generation of a search space of possible implementations
of a computation that are evaluated through models and/or empirical measurement to …