D
David E. Bernholdt
Researcher at Syracuse University
Publications - 14
Citations - 1181
David E. Bernholdt is an academic researcher from Syracuse University. The author has contributed to research in topics: Scalability & Massively parallel. The author has an hindex of 7, co-authored 14 publications receiving 1152 citations. Previous affiliations of David E. Bernholdt include Environmental Molecular Sciences Laboratory & Pacific Northwest National Laboratory.
Papers
More filters
Journal ArticleDOI
High performance computational chemistry: An overview of NWChem a distributed parallel application
Ricky A. Kendall,Edoardo Aprà,David E. Bernholdt,Eric J. Bylaska,Michel Dupuis,George I. Fann,Robert W. Harrison,Jialin Ju,Jeffrey A. Nichols,Jarek Nieplocha,T.P. Straatsma,Theresa L. Windus,Adrian T. Wong +12 more
TL;DR: The design and some implementation details of the overall NWChem architecture facilitates rapid development and portability of fully distributed application modules and shows performance of a few of the modules within NWChem.
Journal ArticleDOI
Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers
TL;DR: The approximate ‘resolution of the identity’ second-order many-body perturbation theory method (RI-MP2) utilizes a combination of two- and three-center integrals to approximate the usual four-center two-electron repulsion integrals and is able to accurately reproduce the exact MP2 binding energy of K+ to 12-crown-4 ether in roughly 5% of the time.
Journal ArticleDOI
Parallel computational chemistry made easier: The development of NWChem
David E. Bernholdt,Edoardo Aprà,Herbert A. Früchtl,M. F. Guest,Robert W. Harrison,Rick A. Kendall,Ramzi Kutteh,X. Long,John B. Nicholas,Jeffrey A. Nichols,H. L. Taylor,Adrian T. Wong,George I. Fann,Richard J. Littlefield,Jarek Nieplocha +14 more
TL;DR: A shared nonuniform access memory model is developed which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines.
Journal ArticleDOI
Toward high‐performance computational chemistry: II. A scalable self‐consistent field program
Robert W. Harrison,M. F. Guest,Rick A. Kendall,David E. Bernholdt,Adrian T. Wong,Mark Stave,James L. Anchell,Anthony C. Hess,Rik J. Littlefield,George L. Fann,J. Nieplocha,Greg S. Thomas,David Elwood,Jeffrey L. Tilson,Ron Shepard,Albert F. Wagner,Ian Foster,Ewing Lusk,Rick Stevens +18 more
TL;DR: These tools are used to develop a highly efficient and scalable algorithm to perform self‐consistent field calculations on molecular systems and exploit all available sparsity by strip mining over atoms.
Journal ArticleDOI
Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method
TL;DR: The implementation of the RI-MP2 method using the Global Array parallel programming model is described and its scalability is analyzed, both with problem size and number of processors.