Jeff Hammond

Assistant Computational Scientist
Chicago, IL
See http://jeffhammond.github.io/

Publications

  • Challenges and methods in large-scale computational chemistry applications DOI: 10.1145/2425676.2425687
  • Elemental: A new framework for distributed memory dense matrix computations DOI: 10.1145/2427023.2427030
  • ALCF MPI benchmarks: Understanding machine-specific communication behavior DOI: 10.1109/ICPPW.2012.7
  • Performance characterization of global address space applications: A case study with NWChem DOI: 10.1002/cpe.1881
  • Supporting the global arrays PGAS model using MPI one-sided communication DOI: 10.1109/IPDPS.2012.72
  • Coupled cluster theory on graphics processing units I. the coupled cluster doubles method DOI: 10.1021/ct100584w
  • Flow-dependent unfolding and refolding of an RNA by nonequilibrium umbrella sampling DOI: 10.1021/ct200371n
  • Noncollective communicator creation in MPI DOI: 10.1007/978-3-642-24449-0_32
  • Passing the three trillion particle limit with an error-controlled fast multipole method DOI: 10.1145/2148600.2148638
  • Poster - High-level, one-sided models on MPI: A case study with global arrays and nwchem DOI: 10.1145/2148600.2148620
  • Quantum chemical many-body theory on heterogeneous nodes DOI: 10.1109/SAAHPC.2011.28
  • Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer DOI: 10.1063/1.3385315
  • Computational studies of the thermochemistry for conversion of glucose to levulinic acid DOI: 10.1021/jp101418f
  • Predicted thermochemistry for chemical conversions of 5- hydroxymethylfurfural DOI: 10.1016/j.cplett.2010.07.082
  • Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals DOI: 10.1063/1.3263604
  • Parallel computation of coupled-cluster hyperpolarizabilities DOI: 10.1063/1.3134744
  • Coupled cluster calculations for static and dynamic polarizabilities of C60 DOI: 10.1063/1.3028541
  • Coupled-cluster dynamic polarizabilities including triple excitations DOI: 10.1063/1.2929840
  • Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach DOI: 10.1063/1.2958284
  • Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach DOI: 10.1021/jp070553x
  • Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory DOI: 10.1063/1.2772853
  • Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian DOI: 10.1063/1.2795708
  • MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET) DOI: 10.1021/ct050282z
  • Variational reduced-density-matrix calculation of the one-dimensional Hubbard model DOI: 10.1103/PhysRevA.73.062505
  • Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry DOI: 10.1103/PhysRevA.73.012509
  • Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability DOI: 10.1103/PhysRevA.71.062503
  • An evaluation of difference and threshold techniques for efficient checkpoints DOI: 10.1109/dsnw.2012.6264674