Program
There is a Welcome Reception for all participants on the evening of Tuesday, June 5th at Polo Residence Hall. The program of Oral Presentations starts at 8:15 am on Wednesday, June 6th in Pugh Auditorium. Posters will be available in Benson 401 throughout the Workshop. Poster presenters of even-numbered posters will be available for Poster Session A while poster presenters of odd-numbered posters will be available for Poster Session B. The conference Banquet will take place on Wednesday evening. On Thursday evening, a Discussion Forum on topics of interest to the electronic structure community will be held in the Byrum Welcome Center, followed by dessert.
The entire program together with all abstracts can be downloaded as Abstract Book. A complete, updated list of conference participants, including all changes made after the abstract book has been printed, is available here.
Schedule
Registration
| Tuesday, June 5, 2012 | 1:00 pm - 8:00 pm | Polo Residence Hall |
| Wednesday, June 6, 2012 | 8:00 am - 12:30 pm and 2:00 pm - 6:00 pm | Pugh Auditorium |
| Thursday, June 7, 2012 | 8:00 am - 12:30 pm and 2:00 pm - 6:00 pm | Pugh Auditorium |
Pugh Auditorium (in the basement of Benson University Center).
See the campus map with important conference locations marked.
Tuesday, June 5, 2012
| 7:00 - 9:00 pm | Welcome Reception Dinner-like appetizers and refreshments |
Polo Residence Hall |
Wednesday, June 6, 2012
7:00 am - 8:00 am, Breakfast, Fresh Food Company
Coffee/Tea/Refreshments available in lobby of Pugh Auditorium starting at 7:30 am
| 8:15 am | Timo Thonhauser Wake Forest University |
Opening Remarks |
| 8:20 am | Mark Welker Interim Provost and William L. Poteat Professor of Chemistry, Wake Forest University |
Welcome |
| 8:30 am | Oana Jurchescu Wake Forest University |
An Experimental Perspective: Tailoring Crystalline Order in Organic Thin-Film Transistors by Exploring Interactions at Interfaces |
| 9:05 am | Noa Marom University of Texas at Austin |
Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0 |
| 9:40 am | Pieremanuele Canepa Wake Forest University |
Sequestration and Diffusion of Small Non-Polar Molecules in MOF Materials |
10:15 am - 10:45 am, Coffee break
| 10:45 am | Marc Torrent CEA, France |
Dense Hydrogen by First-Principles Path-Integral Molecular Dynamics: Structure of Phase II, Melting Curve, and Beyond |
| 11:20 am | Jeff McMahon University of Illinois |
On the Molecular Dissociation of Dense Hydrogen and the Solid/Liquid Transition in the Atomic Phase via Free-energy Calculations |
| 11:55 am | Daniel Sheppard Los Alamos National Laboratory |
A Generalized Solid-State Nudged Elastic Band Method |
12:30 pm - 2:00 pm, Lunch, Fresh Food Company
| 3:45 pm | David Bowler University College London, England |
Recent Developments in the Linear Scaling DFT code CONQUEST: Constrained DFT, TDDFT, and Basis Sets |
| 4:20 pm | Joseph Bennett Rutgers University |
The Discovery and Design of Multifunctional Materials: Integration of Database Searching and First Principles Calculations |
| 4:55 pm | Cai-Zhuang Wang Iowa State University |
Adaptive Genetic Algorithm Method for Crystal Structure Prediction and Materials Discovery |
The conference banquet is kindly sponsored by the
Robert BOSCH LLC Research and Technology Center North America
Thursday, June 7, 2012
7:00 am - 8:00 am, Breakfast, Fresh Food Company
Coffee/Tea/Refreshments available in lobby of Pugh Auditorium starting at 7:30 am
| 8:30 am | Nicola Marzari EPFL, Switzerland |
Density-Functional Theory: Time to Move On? |
| 9:05 am | Andreas Görling University of Erlangen-Nuremberg, Germany |
The Adiabatic-Connection Dissipation-Fluctuation Theorem as Route to a New Generation of Density-Functional Methods |
| 9:40 am | Rodney J. Bartlett University of Florida |
Is There a Consistent Density Functional Theory? |
10:15 am - 10:45 am, Coffee break
| 10:45 am | Josef Zwanziger Dalhousie University, Canada |
Homogeneous Electric and Magnetic Fields in Periodic Systems |
| 11:20 am | Stefano Baroni SISSA, Italy |
Ab Initio Colors |
| 11:55 am | 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
| 3:45 pm | Claudia Filippi University of Twente, The Netherlands |
Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach |
| 4:20 pm | Bryan Clark Princeton University |
Approaching Strongly Correlated Systems using Partial Node FCIQMC |
| 4:55 pm | Shiwei Zhang College of William and Mary |
Auxiliary-Field Quantum Monte Carlo Calculations of Excited States and Strongly Correlated Systems |
6:00 - 7:30 pm, Dinner, Fresh Food Company
- Strategies for continued support of public domain code collaborations such as abinit, quantum espresso, etc. Panelists: Stefano Baroni, David Bowler, Jeongnim Kim, Nicola Marzari, Marc Torrent, David Vanderbilt, Alan Wright, and Josef Zwanziger
- Advocacy for a new topical group for Electronic Structure Computation at the American Physical Society. Panelists: Jerry Bernholc, David Ceperley, Mei-Yin Chou, Nicola Marzari, and Andrew Rappe
Friday, June 8, 2012
7:00 am - 8:00 am, Breakfast, Fresh Food Company
Coffee/Tea/Refreshments available in lobby of Pugh Auditorium starting at 7:30 am
| 8:30 am | Lai Jiang University of Pennsylvania |
Electrons on a Leash: Topology-based Charge Partitioning and Rigorous Definition of Oxidation States in Solids |
| 9:05 am | Garnet Chan Princeton University |
Density Matrix Entanglement Embedding for Strongly Correlated Electronic Structure |
| 9:40 am | Renata Wentzcovitch University of Minnesota |
Spin Crossover Systems in the Deep Mantle |
10:15 - 10:45 am, Coffee break
| 10:45 am | Raffaele Resta University of Trieste, Italy |
Topological Order in Electronic Wavefunctions |
| 11:20 am | Andrew Rappe University of Pennsylvania |
Dirac Semimetal in Three Dimensions |
| 11:55 am | Alexey Soluyanov Rutgers University |
First-Principles Calculation of Topological Invariants |
| 12:30 pm | Natalie Holzwarth Wake Forest University |
Closing Remarks |
12:45 pm - 2:00 pm, Lunch, Fresh Food Company (lunch boxes available)
Poster Contributions
The following abstracts have been submitted or revised after the official abstract submission deadline and do not appear in the printed conference program book and the corresponding pdf file.
| Name: Title | Poster No. |
| Moussa: Analysis of HSE parameter space (replaces No. 78) | A |
| Ghosh: Above room temperature FE and WFM in LaLnFO (replaces No. 47) | B |
| Shepherd: The homogeneous electron gas: beyond fixed nodes | C |
| Liu: Classical potential for PbTiO3 | D |
