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High performance computational chemistry: An overview of NWChem a distributed parallel application
TLDR
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. Expand
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Jaguar: The World?s Most Powerful Computer
TLDR
The Cray XT system at ORNL is the world s most powerful computer with several applications exceeding one-petaflops performance. Expand
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Coupled cluster algorithms for networks of shared memory parallel processors
TLDR
This paper presents a dual-layer distributed algorithm, using both shared-memory and distributed-memory techniques to parallelize a very important algorithm (often called the “gold standard”) used in computational chemistry, the single and double excitation coupled cluster method. Expand
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Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms
Several parallel algorithms for Fock matrix construction are described. The algorithms calculate only the unique integrals, distribute the Fock and density matrices over the processors of a massivelyExpand
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A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems
TLDR
A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the CCSD(T) method (singles + doubles with perturbative triples) is described. Expand
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The distributed data SCF
TLDR
This paper describes a distributed data parallel SCF algorithm. The distinguishing features of this algorithm are: (a) columns of density and Fock matrices are distributed evenly among processors, (b) pair-wise dynamic load balancing is developed to achieve excellent load balance, and (c) network communication time is minimized via careful analysis of data flow. Expand
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Optimizing collective communications on SMP clusters
TLDR
We describe a generic programming model to design collective communications on SMP clusters. Expand
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Enigma of H3+ dissociative recombination
Abstract Experimental research on the dissociative recombination of H+3 in the zeroth vibrational level is reviewed. It is concluded that the evidence that the recombination coefficient at 300K isExpand
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Mixed mode matrix multiplication
TLDR
In modern clustering environments where the memory hierarchy has many layers (distributed memory, shared memory layer, cache, ...), an important question is how to fully utilize all available resources and identify the most dominant layer. Expand
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Parallelization of General Matrix Multiply Routines Using OpenMP
TLDR
An application programmer interface (API) is developed to facilitate, via OpenMP, the parallelization of the double precision general matrix multiply routine called from within GAMESS during the execution of the coupled-cluster module for calculating physical properties of molecules. Expand
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