“Bridging the gap between theory and experiment: which theoretical approaches are best suited to solve real problems in

nanotechnology and biology?”

Stanford University, February 23-26

Workshop Program


Tuesday, February 23rd

7.30-8.00 am


Continental Breakfast

8.00-8.05 am


Opening Remarks

Chair: Giulia Galli

8.05-8.45 am

Steven Louie

Physics of Graphene and Graphene Nanostructures

8.45-9.25 am

Alex Demkov

First Principles Theory and Materials R&D

9.25-10.05 am

Gennadi Bersuker

Identifying Structure-Performance Relations in the Advanced Gate Stacks

10.05-10.20 am


Coffee Break

10.20-11.00 am

Jim Chambers

Metal Gate Electrode Impurity Engineering for Control of Effective Work Function

11.00-11.40 am

Anderson Janotti

Defects and Impurities in Oxide Semiconductors: What Have We Learned so Far?

12.00-1.00 pm



Chair: Gennadi Bersuker

1.00-1.40 pm

Giulia Galli

Integrate Theory, Computation and Experiment: the Role of Quantum Simulations

1.40-2.20 pm

Kyeongjae Cho

Multiscale Design of Catalyst Nanoparticles: from Concepts to Commercial Applications

2.20-3.00 pm

Shela Aboud

Density Functional Theory Studies of Oxides and Nanoparticles

3.00-3.15 pm


Coffee Break

Chair: Alex Demkov

3.15-3.55 pm

Vijay Pande

Folding@home:  New Algorithms and Computational Paradigms for Simulating Biological Systems in Atomic Detail on the Millisecond Timescale

3.55-4.35 pm

Erik Lindahl

Modeling Membrane Proteins with Computers

4.35-5.15 pm

Olav Solgaard

Nanoscale Material Characterization with Differential Interferometric Atomic Force Microscopy


Wednesday, February 24rd

7.30-8.00 am


Continental Breakfast

Chair: Jim Chambers

8.00-8.40 am


Yiyang Gong

Jelena Vuckovic

Nanophotonic Devices for Classical and Quantum Information Processing

8.40-9.20 am

Zongfu Yu

Shanhui Fan

Nanophotonics Theory and Simulations

9.20-10.00 am


Brendan McDougall

Are Quasiparticles Resolvable in Measurements of Threshold Voltage and Mobility at Finite Temperatures?

10.00-10.15 am


Coffee Break

Chair: Anders Blom

10.15-10.55 am

Mathieu Luisier

Atomistic Simulations of Nanoelectronic Devices

10.55-11.35 am


Simon Brugger

Hybrid Methods for Device Simulations

11.35-12.15 pm


Sayeef Salahuddin

Quantum Transport Simulation: A few Case Studies Where It is Necessary

12.30-1.30 pm



Chair: Peter Minary

1.30-2.10 pm


Lalitha Subramanian

Leveraging Simulations to Gain Insights into Polymer Electrolyte Fuel Cells

2.10-2.50 pm

István Kolossváry

Bridging the Gap between Novice Users and High Quality Microsecond Scale Simulations in the Biological Sciences Using Desmond

2.50-3.05 pm


Coffee Break

Chair: Istvan Kolossvary

3.05-3.45 pm

Péter Mináry

Advanced Optimization and Sampling Algorithms in Structure Based Biocomputing: From Chain Closure to Variable Transformations

3.45-4.25 pm

Ada Poon

Computational Needs for the Study of Implantable Medical Devices

4.25-5.05 pm


Cčlin Buia

Large Scale Models in Neuroscience: Simulating the Activity of the Visual Cortex








Thursday, February 25th

7.30-8.00 am


Continental Breakfast

8.00-9.00 am


Anders Blom

Theoretical Methodologies Implemented in ATK, VNL and SE  (QuantumWise)

9.00-10.00 am


ATK Tutorial - Part I

10.00-10.15 am


Coffee Break

10.15-11.15 am


ATK - User Presentations

11.15-12.00 pm


ATK Tutorial - Part II

12.00-1.00 pm



1.00-2.45 pm


Hands-on Training ATK/VNL/SE - Part I

2.45-3.00 pm


Coffee Break

3.00-3.30 pm

Christopher Bruns

Introduction to OpenMM for accelerating molecular dynamics on GPUs (SIMBIOS)

3.30-5.00 pm


Hands-on tutorial with OpenMM Zephyr (SIMBIOS)



Friday, February 26th

7.30-8.00 am


Continental Breakfast

8.00-9.00 am

Anders Blom

ATK - Q&A, Follow-up from Tutorial Sessions

9.00-10.00 am


Hands-on Training ATK/VNL/SE - Part II

10.00-10.15 am


Coffee Break

10.15-12.00 pm


ATK/VNL/SE Discussions on Future Development Plans, Features, etc.

12.00-1.00 pm



1.00-2.45 pm

István Kolossváry

Desmond Tutorial (DE Shaw Research)

2.45-3.00 pm


Coffee Break

3.00-5.00 pm


Desmond Hands-on Training (DE Shaw Research)