POSTER PRIZES!

up to 5 prizes of $400 will be awarded for best posters (thanks to our sponsors: CASCaM and Quantum Espresso Foundation)


Schedule of Events

Sunday, May 18, 2014 - Honors Hall

3:00 - 7:00 PM Dorm check-in and Registration
6:00 - 8:00 PM Reception, Honors Hall


Monday, May 19, 2014 - Gateway Center

8:00 - 8:50 AM Registration - Continental Breakfast
8:50 - 9:00 AM Opening Remarks: David Schultz, Associate Vice President for Research and Economic Development

 

Scientific Program

Session Chair: Richard Martin

9:00 - 9:35 AM
Quian Niu
Semiclassical dynamics of Bloch electrons to second order in electromagnetic fields
9:35 - 10:10 AM
Giovanni Vignale
Derivation of effective spin-orbit Hamiltonians and spin lifetimes
10:10 - 10:40 AM Coffee Break

Session Chair: Jim Chelikowsky

10:40 - 11:15 AM
Ari Chakraborty
Investigation of electron-hole interaction in nanoparticles using explicitly correlated wave function based methods
11:15 - 11:50 AM
George Booth
Wavefunction expansions in the solid state: New approaches to reach the thermodynamic limit
11:50 - 1:10 PM Lunch

Session Chair: John Perdew

1:10 - 1:45 PM
Don Hamann
Reinvigorating Norm Conservation: the ONCVPSP Project
1:45 - 2:20 PM
Luis Agapito
Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional: ACBN0
2:20 - 2:55 PM
Kieron Burke
"Can machines beat humans at electronic structure?"
2:55 - 4:25 PM Poster Session I - Coffee

Session Chair: David Vanderbilt

4:25 - 5:00 PM
Adrienn Ruzsinszky
Insight into Structural Phase Transitions from Density Functional Theory
5:00 - 5:35 PM
Lucas Wagner
Directly simulating electron correlations in ab-initio models of strongly interacting materials
  Free evening in town


Tuesday, May 20, 2014 - Gateway Center

8:00 - 9:00 AM Registration - Continental Breakfast

 

Scientific Program


Session Chair: Andrew Rappe

9:00 - 9:35 AM Angela Wilson Methodological Considerations for Electronic Structure and Energetics on the Molecular Scale
9:35 - 10:10 AM Jianmin Tao Modeling Dielectric Response for Accurate Adsorption Energies
10:10 - 10:40 AM Coffee Break

Session Chair: Jincheng Du

10:40 - 11:15 AM Jeff Neaton Excited States and Spectroscopy of Organic Semiconductors from First Principles: Methods and Applications
11:15 - 11:50 AM Tunna Baruah DFT study on the charge transfer excited states of organic molecules
11:50 - 1:10 PM Lunch

Session Chair: Jerry Bernholc

1:20 - 1:55 PM Annabella Selloni TiO2/Ferroelectric Heterostructures as Polarization-Promoted Catalysts for Water Splitting
1:55 - 2:30 PM Giulia Galli Excited states properties of nanocomposites and heterogeneous interfaces: first principles calculations
2:30 - 4:00 PM Poster Session II - Coffee

Session Chair: Marco Fornari

4:00 - 4:35 PM Arrigo Calzolari Novel strategies for the evaluation of the electron and thermal transport in nanostructures
4:35 - 5:10 PM Jesus Carrete Ab-initio lattice thermal conductivity calculations for large libraries of compounds: challenges and strategies
5:10 - 5:45 PM Ion Errea Anharmonic effects in superconductors, metallic hydrides, and layered materials from the stochastic self-consistent harmonic approximation
6:30 - 7:30 PM Cocktails
7:30 PM Conference Banquet - Gateway Center


Wednesday, May 21, 2014 - Gateway Center

8:00 - 9:00 AM Continental Breakfast

 

Scientific Program

9:00 - 9:15 AM Poster Awards

Session Chair: Raffaele Resta

9:15 - 9:50 AM Liang Fu Topological Crystalline Insulators
9:50 - 10:25 AM Eugene Mele Twist and Texture in Multilayer Graphene
10:25 - 10:50 AM Coffee Break

Session Chair: Natalie Holzwarth

10:50 - 11:25 AM Antia Botana Electronic structure of CrN: from macro to nano.
11:25 - 12:00 PM Chungwei Lin Oxygen Vacancy in SrTiO3
12:00 - 12:10 PM Closing Remarks
12:10 - 1:10 PM Lunch