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Jeff R. Hammond, PhD - Publications

Affiliations: 
2009-2014 Leadership Computing Facility Argonne National Laboratory, Lemont, IL, United States 
 2014-2021 Data Center Group Intel Corporation, Santa Clara, CA, United States 
 2021- Accelerated Computing NVIDIA 
Area:
quantum chemistry, computer science
Website:
http://jeffhammond.github.io/
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, et al. NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation. PMID 37458314 DOI: 10.1021/acs.jctc.3c00421  0.604
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Hammond J, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.588
2018 Si M, Pena AJ, Hammond J, Balaji P, Takagi M, Ishikawa Y. Dynamic Adaptable Asynchronous Progress Model for MPI RMA Multiphase Applications Ieee Transactions On Parallel and Distributed Systems. 29: 1975-1989. DOI: 10.1109/Tpds.2018.2815568  0.307
2017 Peng B, Govind N, Aprà E, Klemm M, Hammond JR, Kowalski K. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single Walled Carbon Nanotubes. The Journal of Physical Chemistry. A. PMID 28102672 DOI: 10.1021/Acs.Jpca.6B10874  0.547
2016 Hu HS, Zhao YF, Hammond JR, Bylaska EJ, Aprà E, Van Dam HJJ, Li J, Govind N, Kowalski K. Theoretical studies of the global minima and polarizabilities of small lithium clusters Chemical Physics Letters. 644: 235-242. DOI: 10.1016/J.Cplett.2015.11.049  0.668
2015 Chow E, Liu X, Smelyanskiy M, Hammond JR. Parallel scalability of Hartree-Fock calculations. The Journal of Chemical Physics. 142: 104103. PMID 25770524 DOI: 10.1063/1.4913961  0.345
2014 Solomonik E, Matthews D, Hammond JR, Stanton JF, Demmel J. A massively parallel tensor contraction framework for coupled-cluster computations Journal of Parallel and Distributed Computing. 74: 3176-3190. DOI: 10.1016/J.Jpdc.2014.06.002  0.397
2014 Vázquez-Mayagoitia Á, Thornton WS, Hammond JR, Harrison RJ. Quantum chemistry methods with multiwavelet bases on massive parallel computers Annual Reports in Computational Chemistry. 10: 3-24. DOI: 10.1016/B978-0-444-63378-1.00001-X  0.343
2014 Aprà E, Kowalski K, Hammond JR, Klemm M. NWChem: Quantum Chemistry Simulations at Scale. High Performance Parallelism Pearls: Multicore and Many-Core Programming Approaches. 287-306. DOI: 10.1016/B978-0-12-802118-7.00017-0  0.394
2013 Poulson J, Marker B, Van De Geijn RA, Hammond JR, Romero NA. Elemental: A new framework for distributed memory dense matrix computations Acm Transactions On Mathematical Software. 39. DOI: 10.1145/2427023.2427030  0.307
2012 Hammond JR, Krishnamoorthy S, Shende S, Romero NA, Malony AD. Performance characterization of global address space applications: A case study with NWChem Concurrency Computation Practice and Experience. 24: 135-154. DOI: 10.1002/Cpe.1881  0.326
2011 DePrince AE, Hammond JR. Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method. Journal of Chemical Theory and Computation. 7: 1287-95. PMID 26610123 DOI: 10.1021/Ct100584W  0.397
2011 Kowalski K, Hammond JR, De Jong WA, Fan PD, Valiev M, Wang D, Govind N. Coupled-Cluster Calculations for Large Molecular and Extended Systems Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 167-200. DOI: 10.1002/9780470930779.ch5  0.51
2010 Kowalski K, Krishnamoorthy S, Villa O, Hammond JR, Govind N. Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer. The Journal of Chemical Physics. 132: 154103. PMID 20423164 DOI: 10.1063/1.3385315  0.505
2009 Hammond JR, Govind N, Kowalski K, Autschbach J, Xantheas SS. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. The Journal of Chemical Physics. 131: 214103. PMID 19968333 DOI: 10.1063/1.3263604  0.558
2009 Hammond JR, Kowalski K. Parallel computation of coupled-cluster hyperpolarizabilities. The Journal of Chemical Physics. 130: 194108. PMID 19466822 DOI: 10.1063/1.3134744  0.583
2008 Kowalski K, Hammond JR, de Jong WA, Sadlej AJ. Coupled cluster calculations for static and dynamic polarizabilities of C60. The Journal of Chemical Physics. 129: 226101. PMID 19071950 DOI: 10.1063/1.3028541  0.519
2008 Chaudhuri RK, Hammond JR, Freed KF, Chattopadhyay S, Mahapatra US. Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach. The Journal of Chemical Physics. 129: 064101. PMID 18715045 DOI: 10.1063/1.2958284  0.463
2008 Hammond JR, de Jong WA, Kowalski K. Coupled-cluster dynamic polarizabilities including triple excitations. The Journal of Chemical Physics. 128: 224102. PMID 18554001 DOI: 10.1063/1.2929840  0.583
2007 Kowalski K, Hammond JR, de Jong WA. Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian. The Journal of Chemical Physics. 127: 164105. PMID 17979317 DOI: 10.1063/1.2795708  0.54
2007 Hammond JR, Kowalski K, deJong WA. Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. The Journal of Chemical Physics. 127: 144105. PMID 17935384 DOI: 10.1063/1.2772853  0.57
2007 Hammond JR, Valiev M, deJong WA, Kowalski K. Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach. The Journal of Physical Chemistry. A. 111: 5492-8. PMID 17547377 DOI: 10.1021/Jp070553X  0.563
2006 Lingwood M, Hammond JR, Hrovat DA, Mayer JM, Borden WT. MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET). Journal of Chemical Theory and Computation. 2: 740-745. PMID 18725967 DOI: 10.1021/Ct050282Z  0.492
2006 Hammond JR, Mazziotti DA. Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.012509  0.332
2005 Hammond JR, Mazziotti DA. Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.062503  0.328
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