Development of Exascale Software for Heterogeneous and Interfacial Catalysis

Project Director:

Mark Gordon

Ames Laboratory of US DOE, Ames, Iowa, USA
group website
Project areas: project coordination; developments in EFP, FMO, EFMO; modeling of heterogeneous catalysis in MSN; GAMESS code; interoperability

Principal Investigators:

	Jim Evans Ames Laboratory of US DOE, Ames, Iowa, USA group website Project areas: statistical mechanical methods and their interface with fragmentation methods; modeling of heterogeneous catalysis in MSN Theresa Windus Ames Laboratory of US DOE, Ames, Iowa, USA group website Project areas: modeling of heterogeneous catalysis in MSN; programming paradigms for electronic structure theory; NWChem code; interoperability; fault-tolerance; coordination with MolSSI
	Laura Carrington EP Analytics Inc, San Diego, California, USA organization website Project areas: novel computer architectures; energy/power savings vs. time to solution Sarom Leang EP Analytics Inc, San Diego, California, USA organization website Project areas: GAMESS code Ananta Tiwari EP Analytics Inc, San Diego, California, USA organization website Project areas: novel computer architectures; energy/power savings vs. time to solution
	David Sherrill Georgia Institute of Technology, Atlanta, Georgia, USA group website Project areas: QCDB backend; machine learning for electronic structure theory; PSI4 code; interoperability
	Masha Sosonkina Old Dominion University, Norfolk, Virginia, USA group website Project areas: novel computer architectures; energy/power savings vs. time to solution; fault-tolerance
	Anthony Danalis University of Tennessee, Knoxville, Tennessee, USA laboratory website Project areas: programming paradigms for electronic structure theory Heike Jagode University of Tennessee, Knoxville, Tennessee, USA laboratory website Project areas: programming paradigms for electronic structure theory
	Daniel Crawford Virginia Tech, Blacksburg, Virginia, USA group website Project areas: machine learning for electronic structure theory; PSI4 code; interoperability; coordination with MolSSI

Junior Members:

	Dipayan Datta Ames Laboratory of US DOE, Ames, Iowa, USA Title: postdoc Project areas: coupled-cluster theory, GAMESS code Ellie Fought Ames Laboratory of US DOE, Ames, Iowa, USA Title: postdoc Project areas: MSN calculations, NWChem code Anastasia Gunina Ames Laboratory of US DOE, Ames, Iowa, USA Title: assistant scientist Project areas: MAKEFP and EFMO development, GAMESS code, project website Yong Han Ames Laboratory of US DOE, Ames, Iowa, USA Title: research scientist II Project areas: statistical mechanical methods Yulim Kim Ames Laboratory of US DOE, Ames, Iowa, USA Title: graduate student Project areas: MSN calculations, GAMESS code Peng Xu Ames Laboratory of US DOE, Ames, Iowa, USA Title: research scientist II Project area: EFP and EFMO development, GAMESS code
	Zach Glick Georgia Institute of Technology, Atlanta, Georgia, USA Title: graduate student Project areas: interoperability, database backend, QCDB, PSI4 code
	Erik Jensen Old Dominion University, Norfolk, Virginia, USA Title: graduate student Project areas: novel computer architectures, energy/power savings vs. time to solution, fault-tolerance Vaibhav Sundriyal Old Dominion University, Norfolk, Virginia, USA Title: research scientist Project areas: novel computer architectures, energy/power savings vs. time to solution, fault-tolerance
	Ben Peyton Virginia Tech, Blacksburg, Virginia, USA Title: graduate student Project areas: machine learning for electronic structure theory, PSI4 code

Advisory Committee:

Laura Gagliardi, University of Minnesota
Karol Kowalski, Pacific Northwest National Laboratory
Igor Slowing, Ames Laboratory