Intel® Parallel Computing Center at The Molecular Sciences Software Institute

Published: 08/09/2017, Last Updated: 08/09/2017

Principal Investigators:

Prof. T. Daniel Crawford’s research expertise includes the development of high-accuracy quantum chemical models for the spectroscopic properties of chiral molecules in both gas and liquid phases. For more than 20 years he has been a lead developer of the PSI quantum chemistry package, which was one of the first electronic structure packages to be distributed under a fully open-source license and is used by thousands of molecular scientists worldwide. He is the 2010 winner of the Dirac Medal of the World Association of Theoretical and Computational Chemists (WATOC).


Prof. Cecilia Clementi’s research focuses on the development and applications of theoretical and computational approaches to the characterization of macromolecular dynamics. She is currently leading the international SI2 project: ExTASY Extensible Tools for Advanced Sampling and analYsis (CHE-1265929), jointly funded by NSF and EPSRC. She is the recipient of the 2009 Norman Hackerman Award in Chemical Research from the Welch Foundation, and the Weiss Career Development Chair at Rice University.


Prof. Robert J. Harrison’s research has emphasized sustainable, forward-looking and standards-oriented approach to parallel computing including both hardware and software strategies, as reflected in community codes/tools which he established (NWChem, MADNESS and Global Arrays) and in ongoing projects (e.g., NSF ACI-1450344, “Task-Based Environment for Scientific Simulation at Extreme Scale”). He was the recipient of the 2002 IEEE Sydney Fernbach Award, and is director of the Institute for Advanced Computational Science at Stony Brook University, and the Center for Scientific Computing at Brookhaven National Laboratory.

Prof. Teresa Head-Gordon is currently leading the SI2: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces that is jointly funded by NSF and the EPSRC in the UK (CHE-1265731). She is the recipient of an IBM SUR award (2001), Schlumberger Fellow at Cambridge University UK (2005-2006), and is Chancellor’s Professor at UC Berkeley (2012-2017).



Professor Shantenu Jha is an Associate Professor of Computer Engineering at Rutgers. His research is at the intersection of High-performance and distributed Computing, Computational Science and Cyberinfrastructure. His research interests lie at the triple point of Computing, Computational Science and Cyberinfrastructure. Shantenu is the PI of RADICAL and the lead investigator of RADICAL-Cybertools, which is a community standard and is part of the official middleware/software stack of most major Production Distributed Cyberinfrastructure — such as US NSF’s XSEDE and the European Grid Infrastructure. He hopes to play a part in the upcoming revolution at the interface of computing and health-science — global health and “personalized” medicine.


Prof. Anna Krylov’s research focus is on the accurate description of open-shell electronic structures ranging from bound and unbound excited states to complicated polyradical species in complex environments. She has developed numerous electronic structure methods, and is a leading developer of the Q-Chem package, as well as the open-sourcelibtensor library. She is the winner of the WATOC Dirac Medal (2007) and the Theoretical Chemistry Award of the PHYS Division of the American Chemical Society (2012).


Prof. Vijay Pande and his group have pioneered several areas of simulation methodology (including large-scale distributed computing via the Folding@home program, Molecular Dynamics on GPUs, and Markov State Model approaches) as well as applications of these tools to the study of protein folding. He is responsible for the OpenMM code used in multiple molecular dynamics packages worldwide (, and has received numerous awards recognizing his contributions to the field, most recently the 2015 DeLano Award for Computational Biosciences.


Prof. Theresa L. Windus is a Professor of Chemistry at Iowa State University, an Associate with Ames Laboratory and a developer for both NWChem and GAMESS. Theresa develops new methods and algorithms for high performance computational chemistry as well as applying those techniques to both basic and applied research. Her current application interests are rare earth and heavy element chemistry, catalysis, aerosol formation, cellulose degradation, and photochemistry.



The Molecular Sciences Software Institute (MolSSI) is a new initiative funded by the U.S. National Science Foundation to serve as a nexus for science, education, and cooperation for the community of computational molecular scientists — a broad field that includes biomolecular simulation, quantum chemistry, and materials science. The MolSSI’s will provide software-engineering expertise, education, and leaderships to enable molecular scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp. The MolSSI is a joint effort by Virginia Tech, Rice University, Stony Brook University, U.C. Berkeley, Rutgers University, the University of Southern California, Stanford University, and Iowa State University.

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