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Computational and Theoretical Chemistry 2015 PI Meeting Annapolis Westin Annapolis Maryland 26-29 April 2015

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Computational and Theoretical Chemistry 2015 PI Meeting Annapolis Westin Annapolis Maryland 26-29 April 2015 Computational and Theoretical Chemistry 2015 PI Meeting Annapolis Westin Annapolis Maryland 26-29 April 2015 Office of Basic Energy Sciences Chemical Sciences, Geosciences , and Biosciences Division FORWARD This abstract booklet provides a record of the U.S. Department of Energy first annual PI meeting in Computational and Theoretical Chemistry (CTC). This meeting is sponsored by the Chemical Sciences, Geosciences and Biosciences Division of the Office of Basic Energy Sciences and includes invited speakers and participants from BES predictive theory and modeling centers, Energy-Frontier Research Centers, SciDAC efforts and an SBIR/STTR project. The objective of this meeting is to provide an interactive environment in which researchers with common interests will present and exchange information about their activities, will build collaborations among research groups with mutually complementary expertise, will identify needs of the research community, and will focus on opportunities for future research directions. The agenda has several invited talks and many brief oral presentations. In response to a questionnaire about meeting organization, many of the participants noted that it would be desirable to provide all CTC researchers with the opportunity for an oral presentation since this is the first annual meeting. There should be ample time during the evenings for detailed follow-up discussions and the meeting room is available during this time for informal breakout sessions. We thank Mark Gordon, Martin Head-Gordon, and Bruce Garrett for participating in pre-meeting discussions about the organization and goals of the afternoon strategic planning session and hope that everyone will be ready to actively contribute their ideas during these discussions. We thank all of the researchers whose dedication and innovation have enhanced the goals of Basic Energy Sciences and made this meeting possible and, we hope, productive. We look forward to seeing this community build upon your successes and look forward to the next joint meeting. We thank Diane Marceau of the Chemical Sciences, Geosciences and Biosciences Division and Connie Lansdon of the Oak Ridge Institute for Science and Education for their important contribution to the technical and logistical features of this meeting. Warmest regards and best of luck to all! Mark Pederson, Wade Sisk, Gregory Fiechtner, and Larry Rahn SHORT AGENDA 2015 CTC PI Meeting 26 April Dinner in Groups on Your Evening Own 27 April Continental Breakfast 7:00 27 April Welcome Mark Pederson 8:00 27 April News From CGBS Tanja Pietraß 8:05 CHAIR: Nandini Anath 27 April Simulation of Truhlar, Baruah, Dunietz, Galperin, Shiozaki 8:30 Photochemical Processes and Transport 27 April Coffee 10:30 CHAIR: David Yarkony 27 April Beyond Born-Oppenheimer Furche, Lewis, Niklasson 10:50 Dynamics 27 April Working Lunch 11:50 CHAIR: Eric Schwegler 27 April Beyond Density Functional Carter, Krakauer, Miller, Zgid, Wasserman, Ruzsinszky, Gagliardi, Ogut 13:30 Theory 27 April Coffee 15:50 27 April Crosscutting Challenges for Garrett, Windus, Gordon, Head-Gordon 16:10 Theory and Computation 27 April The Semantic Web for Neil Ostlund 17:50 Chemistry 27 April DINNER AT HOTEL 18:10 28 April Continental Breakfast 7:00 CHAIR: Lee Woodcock 28 April Large Scale Methods Yang, Gordon 8:00 CHAIR: Heather Kulik 28 April Surfaces and Plasmonics Kara, Schatz, Jackson 9:00 28 April Coffee 10:00 CHAIR: Margaret Cheung 28 April Methods for Liquids, Pask, Panagiotopoulos, Herbert, Fernandez Serra, Car, Luzar 10:20 Electrolytes, and Polarization 28 April Working Lunch 12:20 CHAIR: Gregory Schenter 28 April Porous Materials Siepmann, Paesani, Johnson, Evans, Mundy 13:30 28 April Coffee 15:30 28 April Crosscutting Challenges for Mundy, Truhlar, Perdew, Gagliardi, Carter, de Jong 16:00 Theory and Computation DINNER IN GROUPS IN ANNAPOLIS 29 April Continental Breakfast 7:00 CHAIR: Theresa Windus 29 April Spin, Spin-Orbit, and Long, Krylov, Peralta, Jasper, Khanna, Li 8:00 Magnetism in Molecular Systems 29 April Coffee 10:00 CHAIR: Jim Evans 29 April Surfaces, Plasmonics, and Shuford, Greeley, Jang, Kilina, Govind 10:30 Excitonics 29 April Closing Remarks Pederson 11:45 CTC 1 Office of Basic Energy Sciences Chemical Sciences, Geosciences & Biosciences Division First Computational and Theoretical Chemistry (CTC) Research Meeting Registration at: http://www.orau.gov/comptheo2015/ Sunday, April 26 3:00-6:00 pm **** Registration (General Session Room – Capital Ballroom) **** Sunday Evening --- Dinner on our own in Annapolis Monday, April 27 7:00 am **** Continental Breakfast (foyer near General Session)**** 8:00 am Mark Pederson, DOE Basic Energy Sciences Welcome 8:05 am Tanja Pietraß, DOE Basic Energy Sciences News from Chemical Sciences, Geosciences and Biosciences Session Ia Simulation of Photochemical Processes and Transport Chair: Nandini Anath (Cornell University) 8:30 am Donald Truhlar, University of Minnesota Quantum Photochemistry 9:10 am Tunna Baruah, University of Texas El Paso Excited States in Photovoltaic Molecules 9:30 am Barry Dunietz, Kent State University Photo induced charge transfer processes in organic semiconducting materials: A Fermi golden rule perspective 9:50 am Michael Galperin, University of California – San Diego Energy transport and heating in an open quantum nanoscale device 10:10 am Toru Shiozaki, Northwestern University Diabatic model Hamiltonians of exciton dynamics from many-body wavefunctions 10:30 am **** Break **** Session Ib Beyond Born-Oppenheimer Dynamics Chair: David Yarkony, Johns Hopkins University 10:50 am Filipp Furche, University of California – Irvine Non-Adiabatic Molecular Dynamics Simulations 4 11:10 am James Lewis, University of West Virginia Efficient non-adiabatic molecular dynamics for high-throughput design of photo-active materials 11:30 am Anders Niklasson, Los Alamos National Laboratory Extended Lagrangian Born-Oppenheimer Molecular Dynamics 11:50 am **** Lunch **** Session II Beyond Density Functional Theory Chair: Eric Schwegler, Lawrence Livermore National Laboratory 1:10 pm Emily Carter, Princeton University Embedded correlated wavefunction theory for semiconductors with applications to solar energy conversion 1:30 pm Henry Krakauer, College of William and Mary Random walks with Slater determinants: A framework for tackling many-body problems 1:50 pm Tom Miller, California Institute of Technology Quantum embedding methods for the simulation of inorganic catalysts and battery materials 2:10 pm Dominika Zgid, University of Michigan New generation of embedding methods: Stochastic methods for environment with deterministically treated system 2:30 pm Adam Wasserman, Purdue University Non-decomposable, non-additive, and non-interacting kinetic energy functionals: Why they matter 2:50 pm Adrienne Ruzsinszky, Temple University Ground state energy differences within the random phase approximation 3:10 pm Laura Gagliardi, University of Minnesota Multi-Configurational Pair Density Functional Theory 3:30 pm Serdar Ogut, University of Illiniois – Chicago Circle First-principles real-space studies of electronic and optical excitations in TiO2 nanocrystals and organic molecules 3:50 pm **** Break **** 4:10 pm Crosscutting challenges for theory and computation (Breakout Style Session) Bruce Garrett (PNNL), Theresa Windus (Ames), Mark Gordon (Ames), Martin Head- Gordon (LBNL) 5:50 pm Neil Ostlund, The Semantic Web for Chemistry 6:10 pm **** Dinner (at hotel) **** 5 Tuesday, April 28 7:00 am **** Continental Breakfast (foyer near General Session)**** Session llla Large Scale Methods Chair: Lee Woodcock (University of South Florida) 8:00 am Chao Yang, LBL Fast numerical algorithms for electronic structure calculation 8:30 am Mark Gordon, Ames Lab Methods for calculations on large molecular systems Session IIIB Surfaces and Plasmonics Chair: Heather Kulik (MIT) 9:00 am Abdelkader Kara, University of Central Florida Recent advances on the role of van der Waals interactions in molecules/metal- surfaces system 9:20 am George Schatz, Northwestern University Hybrid plasmonics: coupling plasmons with excitons, and plasmons with optical modes 9:40 am Koblar Jackson, Central Michigan University Universal behavior of small and intermediate-sized metal clusters based on a site specific polarizability analysis 10:00 am **** Break **** Session lV Methods for Liquids, Electrolytes, and Polarization Chair: Margaret Cheung, University of Houston 10:20 am Methods for Liquids, Electrolytes, and Polarization John Pask, Livermore National Laboratory Discontinuous methods for large-scale quantum molecular dynamics: Li-ion solid-electrolyte interface 10:40 am Thanos Panagiotopoulos, Princeton University Simulations of phase equilibria and self-assembly in aqueous solutions 11:00 am John Herbert, Ohio State University Accurate and efficient quantum chemistry methods for non-covalent interactions 11:20 am Marivi Fernandez-Serra, Stonybrook University Trajectory-Based Assessments of DFT: Applications to Water 11:40 am Roberto Car, Princeton University Ab-initio molecular dynamics of soft matter via Van der Waals inclusive density functionals 12:00 pm Alenka Luzar, Virginia Commonwealth University 6 Novel modeling approaches to multiphase electrolytes 12:20 **** Lunch **** Session V Porous Materials Chair: Gregory Schenter, PNNL 1:30 pm Ilja Siepmann, University of Minnesota The Nanoporous Materials Genome 2:10 pm Francesco Paesani, University of California – San Diego Spin-dependent potentials for separations in metal organic frameworks
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