National Nanotechnology Infrastructure Network

National Nanotechnology Infrastructure Network

Serving Nanoscale Science, Engineering & Technology

Bridging the gap between theory and experiment (computation, nanotechnology, biology)

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, 2010

Scientific Program

Workshop Summary

The workshop focused on the importance of material simulations in several key areas, as the emerging applications of graphene, improving high-k oxides and metal gates for future transistors, impurity engineering in semiconductors,  thermoelectric materials, fuel cells, catalysts and photonic materials. From biology the impact of implantable medical devices, the activity of the visual cortex, and the dynamics of membrane proteins were the subject of lively discussions

The “bridge” between theory and experiment and nanotechnology and biology was the central theme of the workshop, which focused on the treatment of multiple spatial and time scales discussing the computational methods which are best suited for the diverse research areas as electronic materials and protein folding.

Workshop Overview

Academic and industrial researchers from physics, chemistry, biology and engineering disciplines were discussing the emerging impact of the synergy between experimental and computational advances in several nanoscience areas, including the interface with bio-molecules.

Experimental researchers interested in learning about how to interpret, analyze and design new experiments based on simulations, and theorists interested in expanding their modeling efforts into new application areas were welcomed to attend.

Key questions discussed:

Which theoretical methodology is best suited for a specific application?

What are the most recent state-of-the-art theoretical advances to tackle real problems at several timescales, and what challenges have to be addressed to make the theoretical and experimental advances more intrinsically linked?

The last two days of the workshop, 25-26 February were dedicated to seminars and hands on trainings on some of the advanced codes discussed: ATK, VNL and the SE from QuantumWise; DESMOND from DE Shaw Research, and ZEPHYR/OPENMM from Simbios.


Procedings are hosted at the stanford site at

Invited Speakers

Jelena Vuckovic (Stanford University)
Shanhui Fan (Stanford University)
Anders Blom (QuantumWise, Denmark)
Simon Brugger (ETH, Zurich)
Mathieu Luisier (Purdue University)
Sayeef Salahuddin(UC Berkeley)
Shela Aboud (Stanford University)
Giulia Galli (UC Davis)
Alex Demkov (UT Austin)
Kyeongjae Cho (UT Dallas)
Steven Louie (UC Berkeley)
Anderson Janotti (UC Santa Barbara)
Gennadi Bersuker (Sematech)
Brendan McDougall (Applied Materials)
Jim Chambers (Texas Instruments)
Lalitha Subramanian (Accelrys)
Ada Poon (Stanford University)
Vijay Pande (Stanford University)
Erik Lindahl (Stockholm University, Sweden)
Istvan Kolossvary (DE Shaw Research)
Peter Minary (Stanford University)
Calin Buia (Harvard Children's Hospital)
Olav Solgaard (Stanford University)