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ES12: The 24th Annual Workshop on Recent Developments in Electronic Structure Theory June 5 - 8, 2012 — Wake Forest University TIMO THONHAUSER Department of Physics Wake Forest University NATALIE HOLZWARTH Department of Physics Wake Forest University AKBAR SALAM Department of Chemistry Wake Forest University Cover graphics: HOMO orbital of a phenalenyl dimer — Brian Kolb ES12: The 24th Annual Workshop on Recent Developments in Electronic Structure Theory June 5–8, 2012 Wake Forest University Winston-Salem, NC 27109, USA ii Contents 1 Welcome 1 1.1 Workshop Background . 1 1.2 Funding . 1 1.3 Conference Banquet . 2 1.4 Wireless Access . 2 1.5 About Wake Forest University . 2 2 Program 3 3 Abstracts 9 3.1 Abstracts of Invited Talks . 9 3.2 Abstracts of Posters . 35 4 List of Conference Participants 105 5 Index 113 5.1 Index of Invited Talks . 113 5.2 Index of Posters . 114 iii iv 1 Welcome 1.1 Workshop Background The Annual Workshop on Recent Developments in Electronic Structure Theory brings to- gether active participants in electronic structure theory from universities, colleges, insti- tutes and laboratories around the world. The invited presentations and contributed posters describe new methods for computing previously inaccessible properties of materials, break- throughs in computational efficiency and accuracy, and novel applications of these methods to the study of molecules, liquids, and solids. This conference represents a valuable oppor- tunity for students, postdocs, and senior researchers alike to present their ideas and learn from each other. This workshop was started by David M. Ceperley and Richard M. Martin (Physics, University of Illinois) in 1989. Previous workshops are listed at the Materials Computation Center Website of the University of Illinois. The 2012 workshop in this series is organized by Profs. Timo Thonhauser, Natalie Holzwarth, and Akbar Salam. 1.2 Funding The ES12 workshop is made possible by the generous support of: Wake Forest University, Office of the Provost • Wake Forest University, Departments of Physics and Chemistry • U. S. Army Research Office • U. S. Department of Energy • Materials Computation Center, University of Illinois, • Supported by NSF Award DMR 11-07472. 1 2012 Electronic Structure Workshop Wake Forest University 1.3 Conference Banquet The conference banquet is kindly sponsored by the BOSCH Ab-Initio Materials Modeling Group, directed by Dr. Boris Kozinsky. 1.4 Wireless Access The university o↵ers wireless access in all buildings throughout campus. To access the wireless network, please connect to the open guest network WFUvisitor, open your browser, and use the following credentials to log in: username ES12xW9t password n7r6kVVd ! ! 1.5 About Wake Forest University Founded in 1834, Wake Forest University is a private, collegiate university dedicated to serving humanity through the pursuit of knowledge. Ranked among the nation’s top 25 universities, Wake Forest o↵ers students the personalized attention of a small liberal arts college with the resources, technology, and co-curricular opportunities of a large university. With strong undergraduate and graduate programs and leading professional schools, Wake Forest maintains the highest academic and scholarly standards and strives to instill in all its students a desire to lead examined and purposeful lives. Location Winston-Salem, NC Founded 1834, Wake Forest, NC Status Private, Collegiate University President Nathan O. Hatch, A.B., A.M., Ph.D. Motto Pro Humanitate (for humanity) Enrollment 7,162 (2010–2011) Undergraduate 4,657 Graduate 2,505 Student/Faculty Ratio 11:1 Academic Majors 37 Wake Forest o↵ers more than 400 semester, summer, and year-long study abroad programs in 200 cities in more than 70 countries worldwide, including University owned residences in London, Venice, and Vienna. More than 60% of Wake Forest undergraduates take advantage of these opportunities. The student-run Volunteer Service Corps plans international service trips, furthering the University’s motto, Pro Humanitate. 2 2 Program Registration 4:00 pm – 8:00 pm Tuesday, June 5, 2012 Polo Residence Hall 8:00 am – 12:30 pm Wednesday, June 6, 2012 Pugh Auditorium 2:00 pm – 6:00 pm Wednesday, June 6, 2012 Pugh Auditorium 8:00 am – 12:30 pm Thursday, June 7, 2012 Pugh Auditorium 2:00 pm – 6:00 pm Thursday, June 7, 2012 Pugh Auditorium Tuesday, June 5, 2012 7:00 pm – 9:00 pm Welcome Reception Polo Residence Hall 3 2012 Electronic Structure Workshop Wake Forest University Wednesday, June 6, 2012 7:00 am – 8:00 am Breakfast Fresh Food Company 8:15 am – 8:30 am Welcome and Opening Remarks Pugh Auditorium 8:30 am – 10:15 am Plenary Session I Pugh Auditorium Challenging Materials Chair: Mei-Yin Chou, Academia Sinica Oana Jurchescu, Wake Forest University Tailoring Crystalline Order in Organic Thin-Film Transistors by Exploring Interactions at Interfaces Noa Marom, University of Texas at Austin Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0 Pieremanuele Canepa, Wake Forest University Sequestration and Di↵usion of Small Non-Polar Molecules in MOF Materials 10:15 am – 10:45 am Co↵ee Break Pugh Auditorium 10:45 am – 12:30 pm Plenary Session II Pugh Auditorium Simulations of Phase Transitions Chair: David Ceperley, University of Illinois, Urbana-Champaign Marc Torrent, CEA, France Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond Je↵McMahon, University of Illinois On the Molecular Dissociation of Dense Hydrogen and the Solid/Liquid Transition in the Atomic Phase via Free-energy Calculations Daniel Sheppard, Los Alamos National Laboratory A Generalized Solid-State Nudged Elastic Band Method 12:30 pm – 2:00 pm Lunch Fresh Food Company 2:00 pm – 3:30 pm Poster Session A (even numbers) 401 Benson 4 2012 Electronic Structure Workshop Wake Forest University 3:45 pm – 5:30 pm Plenary Session III Pugh Auditorium Large Scale Simulations and Materials Design Chair: Alan F. Wright, Sandia National Laboratories David Bowler, University College London Recent Developments in the Linear Scaling DFT code CONQUEST: Constrained DFT, TDDFT, and Basis Sets Joseph Bennett, Rutgers University The Discovery and Design of Multifunctional Materials: Integration of Database Searching and First Principles Calculations Cai-Zhuang Wang, Ames Lab, Iowa State University Adaptive Genetic Algorithm Method for Crystal Structure Prediction and Materials Discovery 6:30 pm – 7:30 pm Cocktail Reception Green Room, Reynolda Hall 7:30 pm – 9:30 pm Conference Banquet Magnolia Room, Reynolda Hall 5 2012 Electronic Structure Workshop Wake Forest University Thursday, June 7, 2012 7:00 am – 8:00 am Breakfast Fresh Food Company 8:30 am – 10:15 am Plenary Session IV Pugh Auditorium Developments in Density Functional Theory Chair: Normand Modine, Sandia National Laboratory Nicola Marzari, EPFL, Switzerland Density-Functional Theory: Time to Move on? Andreas G¨orling, University of Erlangen-N¨urnberg, Germany The Adiabatic-Connection Dissipation-Fluctuation Theorem as Route to a New Generation of Density-Functional Methods Rodney J. Bartlett, University of Florida Is There a Consistent Density Functional Theory? 10:15 am – 10:45 am Co↵ee Break Pugh Auditorium 10:45 am – 12:30 pm Plenary Session V Pugh Auditorium Beyond DFT: GW, Time-Dependence, and EM Fields Chair: Jerry Bernholc, North Carolina State University Josef Zwanziger, Dalhousie University, Canada Homogeneous Electric and Magnetic Fields in Periodic Systems Stefano Baroni, SISSA, Italy Ab Initio Colors Sohrab Ismail-Beigi, Yale University Progress and Challenges with Luttinger-Ward Approaches for Going Beyond DFT 12:30 pm – 2:00 pm Lunch Fresh Food Company 2:00 pm – 3:30 pm Poster Session B (odd numbers) 401 Benson 6 2012 Electronic Structure Workshop Wake Forest University 3:45 pm – 5:30 pm Plenary Session VI Pugh Auditorium Quantum Monte Carlo Chair: Cyrus Umrigar, Cornell University Claudia Filippi, University of Twente, The Netherlands Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach Bryan Clark, Princeton University Approaching Strongly Correlated Systems using Partial Node FCIQMC Shiwei Zhang, College of William and Mary Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems 6:00 pm – 7:30 pm Dinner Fresh Food Company 7:30 pm – 10:00 pm Community Panel Discussions Byrum Auditorium 7 2012 Electronic Structure Workshop Wake Forest University Friday, June 8, 2012 7:00 am – 8:00 am Breakfast Fresh Food Company 8:30 am – 10:15 am Plenary Session VII Pugh Auditorium Partitioning, Embedding, and Complex Systems Chair: Jeongnim Kim, Oak Ridge National Laboratory Lai Jiang, University of Pennsylvania Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids Garnet Chan, Princeton University Density Matrix Entanglement Embedding for Strongly Correlated Electronic Structure Renata Wentzcovitch, University of Minnesota Spin Crossover Systems in the Deep Mantle 10:15 am – 10:45 am Co↵ee Break Pugh Auditorium 10:45 am – 12:30 pm Plenary Session VIII Pugh Auditorium Topological Insulators Chair: David Vanderbilt, Rutgers University Ra↵aele Resta, University of Trieste, Italy Topological Order in Electronic Wavefunctions Andrew Rappe, University of Pennsylvania Dirac Semimetal in Three Dimensions Alexey Soluyanov, Rutgers University First-Principles Calculation of Topological Invariants 12:30 pm – 12:45 pm Closing Remarks Pugh Auditorium 12:45 pm – 2:00 pm Lunch (lunch boxes available) Fresh Food Company 8 3 Abstracts 3.1 Abstracts of Invited Talks Abstracts are sorted alphabetically by last name of the presenting author. If an abstract has several authors, the presenting author is listed first. An index of invited talks can be found in Section 5.1 on page 113. 9 2012 Electronic Structure Workshop Wake Forest University Ab Initio Colors S. Baroni,1 A. Calzolari,2 and R. Gebauer3 1SISSA, Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy. 2CNR-NANO, Istituto di Nanoscienze, Modena, Italy. 3ICTP, The Abdus Salam International Centre for Theoretical Physics, Trieste, Italy.