Electronic Structure Workshop Schedule






Friday, May 16

6:00–9:00 pm

Reception at Holiday Inn Metrodome





Saturday, May 17

7:00–8:30 am

Workshop Registration/Breakfast



8:30–8:45 am

Welcome/Opening Remarks


Session I: 




8:45–9:20 am

Stephan Kuemmel

The Exact Kohn-Sham Exchange Potential: Iterative Construction and Counterintuitive Properties


9:20–9:55 am

Renata Wentzcovitch

Quasiharmonic thermodynamic properties of minerals


9:55–10:20 am

Morning Break



Session II: 




10:20–10:55 am

Wei Ku

Quasi-Particle Excitations in Semiconductors: All-Electron Conserving GW Scheme


10:55–11:30 am

Murilo Tiago

Effects of Semicore States on the Quasiparticle Energy Band Structure of Si, Ge, and GaAs


11:30–1:00 pm

Lunch Break



Session III: 




1:00–1:35 pm

Stefano de Gironcoli

LDA+U Calculation of Iron-Containing Minerals


1:35–2:05 pm

Dallas Trinkle

Atomistic Mechanisms of Martensitic Phase Transformation: Titanium HCP to Omega


2:05–3:35 pm

Poster Session A and Afternoon Break


Session IV: 




3:35–4:10 pm

David Vanderbilt

Dynamics of Berry-Phase Polarization in Time-Dependent Electric Fields


4:10–4:45 pm

Gene Mele

Piezoelectric  Effects  in BN Tubes


4:45–5:20 pm

Jeffery Saven

Self-consistent Theories and Monte Carlo Methods With Applications to Designing and Sampling Protein Sequences



Banquet Dinner @ Town Hall Brewery






Sunday, May 18

7:30–8:45 am




Session V: 




8:45–9:20 am

Mei-Yin Chou

Quantum Size Effects on the Stability and Growth of Metal Thin Films


9:20–9:55 am

Serdar Ogut

Ab Initio Studies of Defects in Solids


9:55–10:20 am

Morning Break



Session VI: 




10:20–10:55 am

Michele Lazzeri 

First Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline SiO2


10:55–11:30 am

Koichiro Umemoto

Amorphization and Other Pressure Induced Anomalies in H2O Ice


11:30–1:00 pm

Lunch Break



Session VII:




1:00–1:35 pm

Blas Pedro Uberuaga

Accelerated Dynamics Methods


1:35–2:05 pm

Graeme Henkelman

Method for Long Time Scale Simulations of Solids: Application to Metal Crystal Growth and Dopant Clustering in Silicon


2:05–3:35 pm

Poster Session B and Afternoon Break


Session VIII:




3:35–4:10 pm

Massimo Mella

Computing Accurate Forces in Quantum Monte Carlo Using Pulay's Corrections and Energy Minimisation


4:10–4:45 pm

John Shumway

Path Integral Monte Carlo Methods for Quantum Dots





Monday, May 19

7:30–8:45 am




Session IX:




8:45–9:20 am

Antonio Cancio

The Exchange-Correlation Energy Density in Silicon: Exploring the Role of the Density Laplacian in Density Functional Theory


9:20–9:55 am

Chris Woodward

Flexible Ab Initio Boundary Conditions: Simulating Isolated Dislocations in Metals


9:55–10:30 am

Morning Break



Session X:




10:30–11:05 am

Ilya Grinberg

Ab Initio Based Modeling of Complex Disordered Oxides


11:05–11:40 am

Karsten Jacobsen

Evolutionary Search Approach to Materials Design


11:40–11:50 am

Announcements/Closing Remarks