Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

An Active-Library Based Investigation into the Performance Optimisation of Linear Algebra and the Finite Element Method

In this thesis, I explore an approach called "active libraries". These are libraries that take part in their own optimisation, enabling both high-performance code and the presentation of intuitive abstractions. I investigate the use of active libraries in two domains. Firstly, dense and sparse linear algebra, particularly, the solution of linear systems of equations. Secondly, the specification and solution of finite element problems. Extending my earlier (MEng) thesis work, I describe the modifications to my linear algebra library "Desola" required to perform sparse-matrix code generation. I show that optimisations easily applied in the dense case using code-transformation must be applied at a higher level of abstraction in the sparse case. I present performance results for sparse linear system solvers generated using Desola and compare against an implementation using the Intel Math Kernel Library. I also present improved dense linear-algebra performance results. Next, I explore the active-library approach by developing a finite element library that captures runtime representations of basis functions, variational forms and sequences of operations between discretised operators and fields. Using captured representations of variational forms and basis functions, I demonstrate optimisations to cell-local integral assembly that this approach enables, and compare against the state of the art. As part of my work on optimising local assembly, I extend the work of Hosangadi et al. on common sub-expression elimination and factorisation of polynomials. I improve the weight function presented by Hosangadi et al., increasing the number of factorisations found. I present an implementation of an optimised branch-and-bound algorithm inspired by reformulating the original matrix-covering problem as a maximal graph biclique search problem. I evaluate the algorithm's effectiveness on the expressions generated by our finite element solver