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.



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

Unless otherwise indicated, all events take place in
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

Plenary Session I: Challenging Materials
Session chair: Mei-Yin Chou, Academia Sinica
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

Plenary Session II: Simulations of Phase Transitions
Session chair: David Ceperley, University of Illinois, Urbana-Champaign
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

Poster Session A: 2:00 pm - 3:30 pm in Room 401 of Benson University Center
Coffee/Tea/Refreshments available in 401 Benson starting at 2:00 pm

Plenary Session III: Large Scale Simulations and Materials Design
Session chair: Alan F. Wright, Sandia National Laboratories
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

Cocktail Reception & Musical Entertainment
6:30 pm - 7:30 pm, Green Room, Reynolda Hall

Conference Banquet
7:30 pm - 9:30 pm, Magnolia Room, Reynolda Hall
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

Plenary Session IV: Developments in Density Functional Theory
Session chair: Normand Modine, Sandia National Laboratory
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

Plenary Session V: Beyond DFT -- GW, Time-dependence, EM fields
Session chair: Jerry Bernholc, North Carolina State University
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

Poster Session B: 2:00 pm - 3:30 pm in Room 401 of Benson University Center
Coffee/Tea/Refreshments available in 401 Benson starting at 2:00 pm

Plenary Session VI: Quantum Monte Carlo
Session chair: Cyrus Umrigar, Cornell University
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

Community Panel Discussions & Dessert
7:30 pm - 10:00 pm, Byrum Auditorium
  • 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

Plenary Session VII: Partitioning, Embedding, and Complex Systems
Session chair: Jeongnim Kim, Oak Ridge National Laboratory
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

Plenary Session VIII: Topological Insulators
Session chair: David Vanderbilt, Rutgers University
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

Name: TitlePoster No.
Aminpour: The role of van der Waals interaction36
Berlijn: Disorder substitutions and vacancies in Fe based superconductors37
Birol: Structural and electronic trends in rutile compounds38
Cancio: Laplacian-based models for the exchange energy39
Cheiwchanchamnangij: QSGW calculation of monolayer, bilayer, and bulk MoS240
Chen: Spectral propagation schemes for TDDFT41
Cho: Voltage limit and crystal field splitting in Li-ion batteries42
Das: Properties of hexagonal rare-earth ferrites43
Fellinger: Interatomic potentials for bcc metals44
Garrity: Modeling piezoelectricity in improper ferroelectrics45
Gavin: Nonlinear eigensolver-based alternative to SCF methods46
Ghosh: Graphene: reversible spin manipulator of molecular magnet  (withdrawn and replaced by No. B)47
Goldsmith: An improved OPIUM Ce pseudopotential48
Gonzalez-Hernandez: Interface formation of scandium nitride on GaN(0001)49
Guo: Metal-insulator transition of V2O350
Holzwarth: Li superionic conductors51
Hong: Spin-phonon coupling in perovskites52
Hong: Methanol oxidation on Au/TiO2*53
Huang: CsSnX3 Band structure calculations by the QSGW method54
Huang: Lattice vibrational modes in core-shell NWs55
Jiang: Aminoethanethiol coated CdSe quantum dots56
Kabir: Transition Metal Nanoparticles: DFT+DMFT57
Kakekhani: NOx decomposition58
Kara: Acenes on metal surfaces59
Kaur: Core polarization effects60
Kestyn: Real-space all-electron band structure calculations61
Kim: Work functions of oxides62
Kolb: Machine learning with network functions63
Kozinsky: Screening of materials for Li/air batteries64
Lee: Two-level states in mixed crystal65
Lepley: Modeling lithium thiophosphates66
Letchworth-Weaver: Solvated surface studies within joint DFT67
Liang: Gated bilayer graphene68
Li: Transport of hot electrons69
Li: Iodine vacancies in SrI270
Liu: Edges of low-dimensional materials71
Lopez: Ab initio spin-spin coupling72
Lopez-Perez: Properties of Zr adsorption on AIN73
Lu: Evaluation of model exchange-correlation kernels74
Martins: Correlations in 4d and 5d transition metal oxides75
Mendez Polanco: Adsorption of alanine on ferroelectric surfaces76
Modine: Reconstruction and disorder77
Moussa: Generalized unitary Bogoliubov transformation  (withdrawn and replaced by No. A)78
Nicklas: DFT study of HgCdTe systems79
Olsen: Accurate correlation energies from a renormalized ALDA80
Park: Electronic structures of carbon clusters embedded in graphene81
Park: Topological insulators upon adsorption82
Petruzielo: Semistochastic projection83
Punya: Valence band effective Hamiltonians in nitride semiconductors84
Purwanto: Efficient, pseudopotential-free AFQMC in solids85
Quan: D occupation and charge-order transitions86
Rawal: Benzylpiperazine/CuI(111)87
Ruan: Graphene nanoribbons88
Saldana-Greco: Thermodynamic stability of the CaMnO3 (001) surface89
Samsonidze: Transport properties of thermoelectric materials90
Schwarz: Coupled cluster studies of molecules91
Shah: Self-diffusion of Ag, Cu, and Ni islands on surfaces92
Shih: Screened Coulomb and exchange parameters of localized electrons93
Singh: Ripples in graphene and bilayer graphene94
Sundararaman: Non-local polarizable continuum models95
Taherinejad: Ferroelectric domain wall in BaTiO396
Virgus: Many-body study of Co on graphene97
Wadehra: 2D BNC nanostructures using hybrid DFT98
Wang: High pressure TiO299
Wang: Disorder effects in Ru substituted BaFe2As2100
Wysocki: Phase transition at the Cr2O3 surface101
Xian: Wave packet dynamics in TBG102
Yan: Optical phonon anomaly in bilayer graphene103
Zhuang: Optical properties of twisted bilayer graphene104

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: TitlePoster 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 nodesC
Liu: Classical potential for PbTiO3D