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.Comment: Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected]

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

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

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

Software for Exascale Computing - SPPEXA 2016-2019

This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest

2015-16 Graduate Bulletin

After 2003 the University of Dayton Bulletin went exclusively online. This copy was downloaded from the University of Dayton\u27s website in March of 2018. Please note: Even though this copy says draft it is the final copy.https://ecommons.udayton.edu/bulletin_grad/1046/thumbnail.jp

Randomized Methods for Computing Low-Rank Approximations of Matrices

Randomized sampling techniques have recently proved capable of efficiently solving many standard problems in linear algebra, and enabling computations at scales far larger than what was previously possible. The new algorithms are designed from the bottom up to perform well in modern computing environments where the expense of communication is the primary constraint. In extreme cases, the algorithms can even be made to work in a streaming environment where the matrix is not stored at all, and each element can be seen only once. The dissertation describes a set of randomized techniques for rapidly constructing a low-rank ap- proximation to a matrix. The algorithms are presented in a modular framework that first computes an approximation to the range of the matrix via randomized sampling. Secondly, the matrix is pro- jected to the approximate range, and a factorization (SVD, QR, LU, etc.) of the resulting low-rank matrix is computed via variations of classical deterministic methods. Theoretical performance bounds are provided. Particular attention is given to very large scale computations where the matrix does not fit in RAM on a single workstation. Algorithms are developed for the case where the original matrix must be stored out-of-core but where the factors of the approximation fit in RAM. Numerical examples are provided that perform Principal Component Analysis of a data set that is so large that less than one hundredth of it can fit in the RAM of a standard laptop computer. Furthermore, the dissertation presents a parallelized randomized scheme for computing a reduced rank Singular Value Decomposition. By parallelizing and distributing both the randomized sampling stage and the processing of the factors in the approximate factorization, the method requires an amount of memory per node which is independent of both dimensions of the input matrix. Numerical experiments are performed on Hadoop clusters of computers in Amazon\u27s Elastic Compute Cloud with up to 64 total cores. Finally, we directly compare the performance and accuracy of the randomized algorithm with the classical Lanczos method on extremely large, sparse matrices and substantiate the claim that randomized methods are superior in this environment

2016-17 Graduate Bulletin

After 2003 the University of Dayton Bulletin went exclusively online. This copy was downloaded from the University of Dayton\u27s website in March 2018.https://ecommons.udayton.edu/bulletin_grad/1047/thumbnail.jp

2017-18 Graduate Bulletin

After 2003 the University of Dayton Bulletin went exclusively online. This copy was downloaded from the University of Dayton\u27s website in March 2018.https://ecommons.udayton.edu/bulletin_grad/1048/thumbnail.jp