Jeff Hammond, Computational Scientist, firstname.lastname@example.org
My detailed CV is available as PDF.
Data Center Group (September 2016 - present).
Title: System Architect
Supervisor: Dr. Mikhail (Misha) Smelyanskiy
Parallel Computing Laboratory (May 2014 - August 2016).
Title: Research Scientist
Supervisor: Drs. Tim Mattson and Pradeep Dubey
Argonne National Laboratory
Leadership Computing Facility (June 2011 - May 2014).
Title: Assistant Computational Scientist in the Performance Engineering group
Supervisors: Drs. Kalyan Kumaran and Ray Bair
The University of Chicago
Computation Institute (February 2011 - May 2014).
Title: Fellow (since September 2011)
Argonne National Laboratory
Leadership Computing Facility (June 2009 - May 2011).
Title: Argonne Scholar (Director’s Postdoctoral Fellowship)
Supervisor: Dr. Ray Bair
Pacific Northwest National Laboratory
EMSL MSCF (June 2006 - May 2009).
Title: Alternate Sponsored Fellow (DOE-CSGF practicum)
Supervisors: Drs. Karol Kowalski and Wibe A. de Jong
University of Chicago
Dept. of Chemistry (September 2003 to May 2009).
PhD in Chemistry, May 2009; MS in Chemistry, August 2004.
Supervisors: Professors Karl F. Freed and L. Ridgway Scott
University of Washington
Dept. of Chemistry (January 2001 to August 2003).
BS in Chemistry with Distinction; BA in Mathematics; Minor in Applied Mathematics.
Supervisor: Professor Weston T. Borden
Specific software packages that these papers have involved are denoted by Software Name in front of the citation.
Note that my contribution to these packages varies from "nearly everything" to "supervised student developer" to "literally nothing". In most cases, the relevant version control system will give you all the details, if you're interested.
Venkatram Vishwanath, Thomas Uram, Lisa Childers, Hal Finkel, Jeff Hammond, Kalyan Kumaran, Paul Messina and Michael E. Papka. DOE ASCR Workshop on Software Productivity for eXtreme-Scale Science (SWP4XS), Rockville, Maryland, January 13-14, 2014. Toward improved scientific software productivity on leadership facilities: An Argonne Leadership Computing Facility View
Jeff R. Hammond. ACM XRDS 19 (3), Spring 2013. Challenges and methods in large-scale computational chemistry applications (invited and proof-read but not refereed in the traditional sense)
Bill Allcock, Anna Maria Bailey, Ray Bair, Charles Bacon, Ramesh Balakrishnan, Adam Bertsch, Barna Bihari, Brian Carnes, Dong Chen, George Chiu, Richard Coffey, Susan Coghlan, Paul Coteus, Kim Cupps, Erik W. Draeger, Thomas W. Fox, Larry Fried, Mark Gary, Jim Glosli, Thomas Gooding, John Gunnels, John Gyllenhaal, Jeff Hammond, Ruud Haring, Philip Heidelberger, Mark Hereld, Todd Inglett, K.H. Kim, Kalyan Kumaran, Steve Langer, Amith Mamidala, Rose McCallen, Paul Messina, Sam Miller, Art Mirin, Vitali Morozov, Fady Najjar, Mike Nelson, Albert Nichols, Martin Ohmacht, Michael E. Papka, Fabrizio Petrini, Terri Quinn, David Richards, Nichols A. Romero, Kyung Dong Ryu, Andy Schram, Rob Shearer, Tom Spelce, Becky Springmeyer, Fred Streitz, Bronis de Supinski, Pavlos Vranas, Bob Walkup, Amy Wang, Timothy Williams, and Robert Wisniewski. Blue Gene/Q: Sequoia and Mira in Contemporary High Performance Computing: From Petascale toward Exascale, edited by Jeffrey S. Vetter.
Jeff R. Hammond. IEEE-TCSC Blog, August 6th, 2012. Challenges for Interoperability of Runtime Systems in Scientific Applications (invited and proof-read but not refereed in the traditional sense)
Elemental: Sayan Ghosh, Jeff Hammond, Antonio J. Peña, Pavan Balaji, Assefaw Gebremedhin and Barbara Chapman. International Conference on Parallel Processing (ICPP). Philadelphia, PA, August 16-19, 2016. One-Sided Interface for Matrix Operations using MPI-3 RMA: A Case Study with Elemental (Preprint)
TTC: P. Springer, J.R. Hammond, P. Bientinesi. arXiv:1603.02297 (2016). TTC: A high-performance Compiler for Tensor Transpositions (Source Code)
CTF: Edgar Solomonik, Devin Matthews, Jeff Hammond, John Stanton and James Demmel. Journal of Parallel and Distributed Computing (2014). A massively parallel tensor contraction framework for coupled-cluster computations (Preprint) (Source Code)
BLIS: T. M. Smith, R. van de Geijn, M. Smelyanskiy, J. R. Hammond, and F. G. Van Zee. Proceedings of the 28th IEEE International Parallel and Distributed Processing Symposium (IPDPS). Phoenix, Arizona, May 2014. Anatomy of High-Performance Many-Threaded Matrix Multiplication (Preprint). Also known as FLAME Working Note #71. The University of Texas at Austin, Department of Computer Science. Technical Report TR-13-20. 2013. Opportunities for Parallelism in Matrix Multiplication (Home Page) (GitHub Source)
P. Ghosh, J. R. Hammond, S. Ghosh, and B. Chapman, 4th International Workshop on. Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS13). Workshop at SC13, Denver, Colorado, USA, November 2013. Performance analysis of the NWChem TCE for different communication patterns (Preprint)
TCE-IE: D. Ozog, J. R. Hammond, J. Dinan, P. Balaji, S. Shende and A. Malony. International Conference on Parallel Processing (ICPP). Ecole Normale Superieure de Lyon, Lyon, France, October 1-4, 2013. Inspector-Executor Load Balancing Algorithms for Block-Sparse Tensor Contractions (Preprint). (Related poster from ICS.)
CTF: Edgar Solomonik, Devin Matthews, Jeff Hammond and James Demmel. Proc. 27th Intl. Parallel and Distributed Processing Symp (IPDPS). Boston, Massachusetts, May 2013. Cyclops Tensor Framework: reducing communication and eliminating load imbalance in massively parallel contractions (Preprint) (Source Code)
CTF: Edgar Solomonik, Jeff Hammond and James Demmel. Electrical Engineering and Computer Sciences, University of California at Berkeley, Technical Report No. UCB/EECS-2012-29, March 9, 2012. A preliminary analysis of Cyclops Tensor Framework.
Elemental: J. Poulson, B. Marker, J. R. Hammond, N. A. Romero, and R. van de Geijn. ACM Trans. Math. Software, 39 (2012). Elemental: A New Framework for Distributed Memory Dense Matrix Computations. (Preprint) (Source Code)
A. Amer., H. Lu, Y. Wei, J. Hammond, S. Matsuoka, and P. Balaji, Trans. Parallel Computing (submitted). Locking Aspects in Multithreaded MPI Implementations
Yonghong Yan, Jeff R. Hammond, Ali Alqazzaz, Chunhua Liao. International Workshop on OpenMP (IWOMP). Nara, Japan, Oct. 2016. A Proposal to OpenMP for Addressing the CPU Oversubscription Challenge
OpenCoarrays: Alessandro Fanfarillo and Jeff R. Hammond. EuroMPI. Edinburgh, Scotland, Sept. 2016. CAF Events Implementation Using MPI-3 Capabilities (Reprint)
UPCFock: D. Ozog, A. Kamil, Y. Zheng, P. Hargrove, J. R. Hammond, A. Malony, W. de Jong, and K. Yelick. Proc. 30th Intl. Parallel and Distributed Processing Symp (IPDPS). Chicago, IL, May 2016. A Hartree-Fock Application using UPC++ and the New DArray Library
Karthikeyan Vaidyanathan, Dhiraj D. Kalamkar, Kiran Pamnany, Jeff R. Hammond, Pavan Balaji, Dipankar Das, Jongsoo Park, Balint Joo. The International Conference for High Performance Computing, Networking, Storage and Analytics (SC15). Austin, TX, November 15-20, 2015. Improving Concurrency and Asynchrony in Multithreaded MPI Applications Using Software Offloading
PRK: R. F. Van der Wijngaart, A. Kayi, J. R. Hammond, G. Jost, T. St. John, S. Sridharan, T. G. Mattson, J. Abercrombie, and J. Nelson. ISC High Performance. June 20-22, 2016. Frankfurt, Germany. Comparing runtime systems with exascale ambitions using the Parallel Research Kernels
PRK: Rob Van der Wijngaart, Srinivas Sridharan, Abdullah Kayi, Gabriele Jost, Jeff Hammond, Tim Mattson, and Jacob Nelson. The 9th International Conference on Partitioned Global Address Space Programming Models (PGAS). September 17-18, 2015. Washington, D.C. Using the Parallel Research Kernels to study PGAS models (Slides) (Source Code)
Casper: Min Si, Antonio J. Peña, Jeff R. Hammond, Pavan Balaji, and Yutaka Ishikawa. IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid). May 4–7, 2015, Shenzhen, China. Scalable Computing Challenge Finalist. Scaling NWChem with Efficient and Portable Asynchronous Communication in MPI RMA (Preprint)
Casper: Min Si, Antonio J. Pena, Jeff Hammond, Pavan Balaji, Masamichi Takagi, Yutaka Ishikawa. Proc. 29th Intl. Parallel and Distributed Processing Symp (IPDPS). Hyderabad, India, May 2015. Casper: An Asynchronous Progress Model for MPI RMA on Many-Core Architectures. (Preprint) (Source Code)
Jeff Hammond. OpenSHMEM User Group (OUG2014), October 7, 2014, Eugene, OR. Towards a matrix-oriented strided interface in OpenSHMEM. (Source Code)
BigMPI: Jeff R. Hammond, Andreas Schaefer, and Rob Latham. Workshop on Exascale MPI at Supercomputing Conference 2014 (ExaMPI14), New Orleans, LA, November 17, 2014. To INT_MAX... and beyond! Exploring large-count support in MPI (Preprint 1) (Preprint 2) (Source Code)
David Ozog, Allen Malony, Jeff Hammond and Pavan Balaji. 20th IEEE International Conference on Parallel and Distributed Systems (ICPADS). Hsinchu, Taiwan, December 16 – 19, 2014. WorkQ: A Many-Core Producer/Consumer Execution Model Applied to PGAS Computations (Preprint 1) (Preprint 2).
OSHMPI: J. R. Hammond, S. Ghosh, and B. M. Chapman, accepted to First OpenSHMEM Workshop: Experiences, Implementations and Tools. Implementing OpenSHMEM using MPI-3 one-sided communication (Online) (Preprint) (Source Code)
V. Morozov, J. Meng, V. Vishwanath, J. R. Hammond, K. Kumaran and M. Papka. Parallel Processing Workshops (ICPPW), 41st International Conference, September 2012, Pittsburgh, Pennsylvania ALCF MPI Benchmarks: Understanding Machine-Specific Communication Behavior (IEEE link) (Slides)
OSPRI: J. R. Hammond, J. Dinan, P. Balaji, I. Kabadshow, S. Potluri, and V. Tipparaju, The 6th Conference on Partitioned Global Address Space Programming Models (PGAS). Santa Barbara, CA, October 2012. OSPRI: An Optimized One-Sided Communication Runtime for Leadership-Class Machines (Preprint).
ARMCI-MPI: J. Dinan, P. Balaji, J. R. Hammond, S. Krishnamoorthy, and V. Tipparaju, Proc. 26th Intl. Parallel and Distributed Processing Symp (IPDPS). Shanghai, China, May 2012. Supporting the Global Arrays PGAS Model Using MPI One-Sided Communication (Preprint) (Source Code)
J. Dinan, S. Krishnamoorthy, P. Balaji, J. R. Hammond, M. Krishnan, V. Tipparaju and A. Vishnu, in Recent Advances in the Message Passing Interface (Lecture Notes in Computer Science, Volume 6960/2011, pp. 282-291), edited by Y. Cotronis, A. Danalis, D. S. Nikolopoulos and J. Dongarra. Noncollective Communicator Creation in MPI (Preprint).
TAU-ARMCI: J. R. Hammond, S. Krishnamoorthy, S. Shende, N. A. Romero and A. D. Malony, Concurrency and Computation: Practice and Experience (DOI: 10.1002/cpe.1881). Performance Characterization of Global Address Space Applications: A Case Study with NWChem (Preprint)
MEMKIND: Christopher Cantalupo, Vishwanath Venkatesan, Jeff R. Hammond, and Simon Hammond. Submitted. User Extensible Heap Manager for Heterogeneous Memory Platforms and Mixed Memory Policies (Preprint) (Source)
GTFOCK: Edmond Chow, Xing Liu, Sanchit Misra, Marat Dukhan, Mikhail Smelyanskiy, Jeff R. Hammond, Yunfei Du, Xiang-Ke Liao and Pradeep Dubey. International Journal of High Performance Computing Applications, accepted. Scaling up Hartree–Fock Calculations on Tianhe-2 (Preprint)
MADNESS: Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff, Justus A. Calvin, George I. Fann, Jacob Fosso-Tande, Diego Galindo, Jeff R. Hammond, Rebecca Hartman-Baker, Judith C. Hill, Jun Jia, Jakob S. Kottmann, M-J. Yvonne Ou, Laura E. Ratcliff, Matthew G. Reuter, Adam C. Richie-Halford, Nichols A. Romero, Hideo Sekino, William A. Shelton, Bryan E. Sundahl, W. Scott Thornton, Edward F. Valeev, Álvaro Vázquez-Mayagoitia, Nicholas Vence, Yukina Yokoi. MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation (Preprint) (Source)
MADNESS: Álvaro Vázquez–Mayagoitia, W. Scott Thornton, Jeff R. Hammond, Robert J. Harrison. Annual Reports in Computational Chemistry 10, pp. 3–24 (2014). Quantum Chemistry Methods with Multiwavelet Bases on Massive Parallel Computers
Harvey: Amanda Peters Randles, Vivek Kale, Jeff Hammond, William D. Gropp and Efthimios Kaxiras. Proc. 27th Intl. Parallel and Distributed Processing Symp (IPDPS). Boston, Massachusetts, May 2013. Performance Analysis of the Lattice Boltzmann Model Beyond Navier-Stokes (Preprint)
GVR: A. Chien, P. Balaji, P. Beckman, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, R. Schreiber, J. Hammond, J. Dinan, I. Laguna, D. Richards, A. Dubey, B. van Straalen, M. Hoemmen, M. Heroux, K. Teranishi, A. R. Siegel. Submitted. 2015. Versioned Distributed Arrays for Resilience in Scientific Applications: Global View Resilience (Preprint)
Sean Hogan, Jeff R. Hammond and Andrew A. Chien. Fault-Tolerance at Extreme Scale (FTXS). Boston, MA. June, 2012. An Evaluation of Difference and Threshold Techniques for Efficient Checkpoints. (Preprint) (Slides)
LAMMPS: Rolf Isele-Holder, Wayne Mitchell, Jeff Hammond, Axel Kohlmeyer and Ahmed Ismail, J. Chem. Theory Comput. 9 (12), 5412-5420 (2013). Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation
LAMMPS-Ensembles: Luke Westby, Mladen Rasic, Adrian Lange and Jeff R. Hammond. See LAMMPS-Ensembles on my Wiki for more information.
NEUS: A. Dickson, M. Maienshein-Cline, A. Tovo-Dwyer, J. R. Hammond and A. R. Dinner, J. Chem. Theory Comput. 7, 2710 (2011). Flow-dependent unfolding and refolding of an RNA by nonequilibrium umbrella sampling. (Preprint)
A. E. DePrince III, J. R. Hammond, and C. D. Sherrill, Iterative Coupled-Cluster Methods on Graphics Processing Units in in Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, edited by Ross Walker and Andreas Goetz (Wiley, 2016).
A. E. DePrince III, J. R. Hammond and S. K. Gray, Proceedings of SciDAC 2011, Denver, CO, July 10-14, 2011. Many-body quantum chemistry on graphics processing units.
A. E. DePrince III and J. R. Hammond, Symposium on Application Accelerators in High-Performance Computing (SAAHPC) Knoxville, TN, USA, 19-21 July 2011. Quantum chemical many-body theory on heterogeneous nodes. (Slides)
A. E. DePrince III and J. R. Hammond J. Chem. Theory Comput. 7, 1287 (2011) Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method.
A. E. DePrince III and J. R. Hammond, Symposium on Application Accelerators in High-Performance Computing (SAAHPC), Knoxville, TN, USA, 13-15 July 2011. Evaluating one-sided programming models for GPU cluster computations.
NWChem-MIC: Edoardo Apra, Karol Kowalski, Jeff R. Hammond, and Michael Klemm. NWChem: Quantum Chemistry Simulations at Scale in High Performance Parallelism Pearls, edited by James Reinders and James Jeffers (Morgan Kaufmann, 3 Nov. 2014). (Safari Books Online) (Google Books Online) (Summary at TechEnablement)
NWChem 101 - incomplete version of what I hope will be a crash course in how to use NWChem like an expert. Obviously, this is not a refereed publication.
NWChem: Coupled-cluster response theory: parallel algorithms and novel applications (my dissertation).
NWChem: H. Hu, Y.-F. Zhao, J. Hammond, E. Bylaska, E. Apra, H.J.J. van Dam, J. Li, N. Govind, and K. Kowalski, Chem. Phys. Lett. (2015). Theoretical studies of the global minima and polarizabilities of small lithium clusters
NWChem: K. Kowalski, J. R. Hammond, W. A. de Jong, P.-D. Fan, M. Valiev, D. Wang and N. Govind, in Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, edited by J. R. Reimers (Wiley, March 2011, Hoboken). Coupled-Cluster Calculations for Large Molecular and Extended Systems
NWChem: K. Kowalski, S. Krishnamoorthy, O. Villa, J. R. Hammond, and N. Govind, J. Chem. Phys. 132, 154103 (2010). Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
NWChem: J. R. Hammond, N. Govind, K. Kowalski, J. Autschbach and S. S. Xantheas, J. Chem. Phys. 131, 214103 (2009). Accurate dipole polarizabilities for water clusters N=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals
NWChem: J. R. Hammond and K. Kowalski, J. Chem. Phys. 130, 194108 (2008). Parallel computation of coupled-cluster hyperpolarizabilities
NWChem: K. Kowalski, J. R. Hammond, W. A. de Jong and A. J. Sadlej, J. Chem. Phys. 129, 226101 (2008). Coupled cluster calculations for static and dynamic polarizabilities of C60
NWChem: J. R. Hammond, W. A. de Jong and K. Kowalski, J. Chem. Phys. 128, 224102 (2008). Coupled cluster dynamic polarizabilities including triple excitations
NWChem: K. Kowalski, J. R. Hammond and W. A. de Jong, J. Chem. Phys. 127, 164105 (2007). Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
NWChem: J. R. Hammond, K. Kowalski and W. A. de Jong, J. Chem. Phys. 127, 144105 (2007). Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
NWChem: J. R. Hammond, M. Valiev, W. A. de Jong and K. Kowalski, J. Phys. Chem. A 111, 5492 (2007). Calculations of properties using a hybrid coupled-cluster and molecular mechanics approach
Sameer Varma, Mohsen Botlani, Jeff R. Hammond, H. Larry Scott, Joseph P.R.O. Orgel, Jay D. Schieber, Proteins: Structure, Function, and Bioinformatics (2015). Effect of Intrinsic and Extrinsic Factors on the Simulated D-band Length of Type I Collagen
R. S. Assary, P. C. Redfern, J. R. Hammond, J. Greeley and L. A. Curtiss, Chem. Phys. Lett., 497 (1-3), 123 (2010). Predicted Thermochemistry for Chemical Conversion of 5-Hydroxymethyl Furfural
R. S. Assary, P. C. Redfern, J. R. Hammond, J. Greeley and L. A. Curtiss, J. Phys. Chem. B, 114, 9002 (2010). Computational Studies of the Thermochemistry for Conversion of Glucose to Levulinic Acid
R. K. Chaudhuri, J. R. Hammond, K. F. Freed, S. Chattopadhyay and U. S. Mahapatra, J. Chem. Phys. 129, 064101 (2008). Reappraisal of cis effect in 1,2-dihaloethenes: An improved virtual orbital multireference approach
M. Lingwood, J. R. Hammond, D. A. Hrovat, J. M. Mayer, and W. T. Borden, J. Chem. Theory Comp. 2, 740 (2006). MPW1K, rather than B3LYP, should be used as the functional for DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET)
J. R. Hammond and D. A. Mazziotti, Bulletin of the American Physical Society 52 (1) (March 2007). Variational reduced-rensity-matrix theory applied to the hubbard model. (This was first reported results on the 2D Hubbard model, which been the subject of ongoing interest (e.g. by http://prl.aps.org/abstract/PRL/v108/i21/e213001, http://prl.aps.org/abstract/PRL/v108/i20/e200404, and http://arxiv.org/abs/1207.4847).)
J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 73, 062505 (2006). Variational reduced-density-matrix calculation of the one-dimensional Hubbard model.
J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 73, 012509 (2006). Variational reduced-density-matrix calculations on small radicals: a new approach to open-shell ab initio quantum chemistry.
J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 71, 062503 (2005). Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability.
Parallel Research Kernels - Rob van der Wijngaart and Tim Mattson developed a set of parallel kernels, which are currently being used for programming models research.
NWChem - I developed the coupled-cluster response property capability, among other features, during graduate school. Static partitioning (load-balancing), threading, vectorization and accelerator integrations for NWChem are currently under investigation.
ARMCI-MPI - Jim Dinan developed a portable, high-performance implementation of ARMCI using MPI-2 RMA. I wrote the MPI-3 implementation and maintain the project.
BigMPI - MPI for large messages. See link for details.
OSHMPI - OpenSHMEM over MPI-3. See link for details.
MADNESS - I work on portability and new platform support in the low-level runtime.
DALEC - A new distributed array library using MPI-3. This is totally a work-in-progress and not even the slightest bit ready for third-party inspection right now.
DOE X-Stack: X-Tune (follow link for details)
DOE X-Stack: GVR (follow link for details)
CORAL and Blue Gene/Q were my primary projects at ALCF.
I was involved in both ASCR Leadership Computing Challenge (ALCC) and (INCITE) projects in computer science and chemistry.
OSPRI (follow link for details). This project was rendered unnecessary by MPI-3 RMA, although there are a number of interesting low-level performance tests in this repo.
BG/Q ESP - Robert, Curt, Ed and I have a Blue Gene/Q Early Science Program project entitled ''Accurate Numerical Simulations of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC.''
Unistack - Unified runtime systems for parallel programming models.
A1 was the predecessor to OSPRI. The hardware it targeted (Blue Gene/P) no longer exists.
NEUS - A massively-parallel implementation of non-equilibrium umbrella sampling. I contribute the computer science portion in a collaboration with the Dinner group. This project is funded with an UC-ANL Strategic Collaborative Initiative grant.
GPU-CC - Eugene DePrince developed a coupled-cluster code for GPUs with help from me. This code is now part of PSI4. This project belongs to Eugene now although I'm still making use of lessons learned from it.
TAU-ARMCI - I contributed to the development of TAU profiling capability for the ARMCI communication library. This was a joint project with Sriram Krisnamoorthy and the Sameer Shende that is now complete.
CECC - Chemistry Exascale Codesign Center. If this project had been funded, I never would have left DOE.