Computational and Theoretical Chemistry Virtual Summer Conference Series Germantown, Maryland Summer 2020 i FOREWORD Plans were already underway for the seventh annual CTC PI meeting scheduled for May 12-14, 2020 when it was canceled due to COVID-19. In response to the cancellation, a few PIs planted the seed of a virtual conference series as a viable alternative. Hence, here we are organizing the 2020 CTC Summer Conference Series. Using repurposed submitted abstracts originally for the PI meeting, we have organized a series of afternoon meetings scheduled to be held monthly over the summer of 2020. Despite the change in style, venue, format, and duration, we sincerely hope this virtual conference series will serve as a platform for collegial discussion and exchange of ideas among the various projects within the CTC program. It is our deep hope that seeds for future collaborations among research groups with mutually complementary expertise will grow from this virtual conference series. The 2020 CTC virtual summer conference series is sponsored by the Chemical Sciences, Geosciences and Biosciences Division of the Office of Basic Energy Sciences, U.S. Department of Energy, and includes invited speakers and participants from the core CTC program, Computational Chemical Science projects, Quantum Information Science Projects, Energy Frontier Research Centers, and SciDAC efforts. We thank all of the researchers whose dedication, innovation, and reviewing activities have enhanced the goals of Basic Energy Sciences and made this virtual meeting possible. We look forward to seeing this community build upon its successes and look forward to the next joint meeting. Special thanks to Sharwyn Fryer and Teresa Crockett from Office of Basic Energy Sciences and Connie Lansdon at Oak Ridge Institute for Science and Education for their important contributions to the technical and logistical features of this meeting. Warmest regards and best of luck to all from the Fundamental Interactions Team Jeff Krause, Aaron Holder, and William Kuo July 16, 2020 ii List of Abstracts 1. Driven similarity renormalization group approaches for near-degenerate 1 states Chenyang Li, Nan He, Shuhe Wang, Nicholas Stair, Renke Huang, and Francesco A. Evangelista 2. Understanding Plasmon Decay and Plasmon-Enhanced Photocatalysis 4 using Electron and Electron-Nuclear Dynamics Christine M. Aikens 3. Electron attachment to solvated nucleobases 7 Cate Anstöter, Mark Dello-Stritto, Michael Klein, Neepa T. Maitra, and Spiridoula Matsika 4. Ab initio design of quantum molecular magnets for information 9 applications Edwin Barnes, Sophia Economou, Nicholas Mayhall, and Kyungwha Park 5. Polarizability and Electron Binding Energies of Water Clusters with 13 FLOSIC and Locally-scaled Self Interaction Correction Methods Tunna Baruah, Rajendra Zope, Yoh Yamamoto, Sharmin Akter, Jorge Vargas, Prakash Mishra, and Carlos Diaz 6. Hydration Mechanisms in Nanoparticle Interaction and Surface 16 Energetics A. Luzar and D. Bratko 7. Aqueous Interfaces with Metals and Metal Oxides 19 Marcos F. Calegari Andrade, Zachary K. Goldsmith, Linfeng Zhang, Roberto Car, Emily A. Carter, and Annabella Selloni 8. Computational Chemical Science Center: Chemistry in Solution and at 22 Interfaces (CSI) Roberto Car, Athanassios Z. Panagiotopoulos, and Annabellla Selloni 9. Building Reliable Models of Functionalized Amorphous Silicate Surfaces 25 Marco Caricato, Brian B. Laird, Baron G. Peters, Ward H. Thompson 10. Quantum Mechanical Evaluation of Alternative Photovoltaic Materials 28 Robert B. Wexler, Gopalakrishnan Sai Gautam, Lesheng Li, and Emily A. Carter iii 11. Novel Relativistic Electronic Structure Theories for Actinide-Containing 32 Compounds Lan Cheng 12. Towards Improved Simulation on Quantum Computers 35 Bryan K. Clark 13. Electronic structure methods and protocols with application to dynamics, 37 kinetics and thermochemistry Richard Dawes 14. Post-Marcus theory and simulation of interfacial charge transfer 41 dynamics in organic semiconducting materials Margaret S. Cheung, Barry D. Dunietz, and Eitan Geva 15. Non-equilibrium statistical mechanical and coarse-grained modeling of 46 catalytic systems Jim Evans and Da-Jiang Liu 16. Machine learning accurate exchange and correlation functionals of the 49 electronic density Marivi Fernandez-Serra, Sebastian Dick, and Alec Wils 17. Excited-State and Nonadiabatic Molecular Dynamics Methods with 52 Broad Applicability Eva von Domaros, Luke Nambi Mohanam, Gabriel Phun, Shane M. Parker, Saswata Roy, Filipp Furche 18. Quantum Chemical Treatment of Strongly Correlated Magnetic Systems 55 Based on Heavy Elements Laura Gagliardi 19. Computational studies of metastable and non-equilibrium phase behavior 59 in supercooled and glassy water Thomas E. Gartner III, Linfeng Zhang, Pablo M. Piaggi, Salvatore Torquato, Roberto Car, Athanassios Z. Panagiotopoulos, and Pablo G. Debenedetti 20. Large-scale real-space all-electron Kohn-Sham density functional theory 63 calculations Bikash Kanungo, Nelson Rufus, Krishnendu Ghosh, and Vikram Gavini 21. Theory and Code Developments and Applications to Surface Science, 66 Heterogeneous Catalysis, and Intermolecular Interactions Mark S. Gordon iv 22. Electrocatalysis at Liquid-Solid Interfaces: Principles and Reactivity- 71 Stability Trends Siddharth Deshpande, Zhenhua Zeng, Ankita Morankar, Joseph Kubal, and Jeff Greeley 23. Nonadiabatic Photochemistry 75 Hua Guo, Donald G. Truhlar, and David R. Yarkony 24. A Practical Yet Accurate Fragmentation Method for Quantum Chemistry 81 John M. Herbert 25. Finite-temperature many-body perturbation theory for electrons & Grid- 84 based diffusion Monte Carlo without fixed-node approximation & Monte Carlo Green’s function methods So Hirata 26. Space-Time Quantum Information from the Entangled States of 88 Magnetic Molecules Wilson Ho, William J. Evans, and Ruqian Wu 27. Improved Methods for Modeling Functional Transition Metal 91 Compounds in Complex Environments: Ground States, Excited States, and Spectroscopies Hrant P. Hratchian, Christine M. Isborn, Aurora Pribram-Jones, Liang Shi, and David A. Strubbe 28. Genetic Algorithms for Rapid Molecular Materials Screening 94 Geoffrey R. Hutchison 29. Applying deep learning methods to develop new models of molecular 97 charge transfer, nonadiabatic dynamics, and nonlinear spectroscopy in the condensed phase Christine Isborn, Harish Bhat, and Thomas Markland 30. The FLO-SIC Center: Progress towards efficient density functional 99 theory calculations without self-interaction Koblar A. Jackson 31. Computational Investigation of Exciton Spectroscopy and Charge 103 Transport Dynamics Seogjoo J. Jang 32. A Polarizable Frozen-Density Embedding Method 107 Lasse Jensen v 33. Quantum Computing Algorithms and Applications for Coherent and 109 Strongly Correlated Chemical Systems Sabre Kais, Yong P. Chen, Libai Huang, David Mazziotti, and John Anderson 34. Interface characteristics of organic molecules on metal surfaces 113 Abdelkader Kara 35. Magnetic and Tunable Band Gap Cluster Building Blocks for Novel 118 Nanostructure Materials and Electron Transport through their Assemblies S. N. Khanna 36. Metal-Chalcogenide Superatomic Molecules/Chains: Unusual Nano p- n- 123 junctions with tunable Band gap, Adjustable Band Alignment, and Effective Electron Hole separation S. N. Khanna, A. C. Reber, V. Chauhan, T. Sengupta and D. Bista 37. Data-Directed Synthesis of Multicomponent Materials for Light-Driven 126 Hydrogen Production from Oxygenates Jill E. Millstone, Stefan Bernhard, Zachary W. Ulissi, and John R. Kitchin 38. Embedding Quantum Computing into Many-body Frameworks for 128 Strongly Correlated Molecular and Materials Systems Nicholas Bauman, Eric Bylaska, Wibe A. de Jong, Travis Humble, Karol Kowalski, Sriram Krishnamoorthy, Mekena Metcalf, Duo Song, Nathan Wiebe, and Dominika Zgid 39. Quantum Monte Carlo Calculations for Single-Molecule/Atom Magnets 130 Henry Krakauer and Shiwei Zhang 40. Recovering exact conditions at semi-local DFT cost to mitigate energy and 134 density errors for transition metal chemistry Heather J. Kulik 41. Designing and Screening of Organic Sensitizers for Highly Efficient Dye- 138 Sensitized Solar Cells: In Silico Approaches Jerzy Leszczynski 42. Toward Ab Initio Quantum Molecular Dynamics on Many Electronic 142 States Dmitry A. Fedorov, Andrew Durden, Dylan Hardwick, Fangchun Liang, and Benjamin G. Levine 43. Electrode materials for electrochemical desalination of water 144 Lesheng Li, Roberto Car, Annabella Selloni, and Emily A. Carter vi 44. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Linear 146 Response Relativistic Time-Dependent Density Functional Theory Xiaosong Li 45. Electron-Ion Dynamics with Time-Dependent Density Functional Theory 150 Lionel Lacombe and Neepa T. Maitra 46. Exact-Factorization Based Surface-Hopping for Non-Adiabatic Dynamics 152 Patricia Vindel Zandbergen, Spiridoula Matsika, and Neepa T. Maitra 47. Simulating strongly correlated molecules with a superconducting 154 quantum processor Nicholas J. Mayhall, Sophia Economou, Edwin Barnes, and David Pappas 48. Elucidating Energy Storage Mechanisms in Carbon-based 155 Supercapacitors Yi-Jung Tu, Suehyun Park, Samuel Delmerico, and Jesse G. McDaniel 49. Theoretical studies of chemical reactions related to the formation and 158 growth of polycyclic aromatic hydrocarbons (PAH) and molecular properties of their key intermediates Alexander M. Mebel 50. Ab initio Molecular Dynamics Beyond Density Functional Theory 162 Fred Manby, Garnet