National Nanotechnology Infrastructure Network

National Nanotechnology Infrastructure Network

Serving Nanoscale Science, Engineering & Technology

NNIN Computation Sites

Computational Nanotechnology is supported at 4 NNIN sites- Cornell, Harvard, Stanford, and the University of Michigan.  (Note, all sites support basic computer aided design for patterning as well as the necessary pattern conversion tools, proximity correction, etc., necessary to support their lithography tools. These are not included in this section. Here we are concerned with the calculation/simulation of basic physical phenomena on the nanoscale).  Each site's efforts are supported by one or more Ph.D. level computational scientists and thus each site has a particular area of expertise within the nanotechnology spectrum.

Please see menu links at the left for further details.

Cornell University

Dr. Derek Stewart serves as the scientific computation research liaison for the NNIN at the CNF and works with users to modify existing codes or , as need requires, constructing new approaches. CNF supports computational nanotechnology in the following areas:

  • Electronic Structure of Nanoscale Systems (Tight Binding, Density Functional Theory, Monte Carlo Approaches)
  • Nanophotonics simulation tools
  • Molecular dynamics
  • Modeling nanoscale electronic and thermal transport
  • Quantum chemistry
  • Cyberinfrastructure tools for research: (Virtual Vault for Pseudopotentials)

Harvard University

Dr. Michael Stopa serves as the scientific computation research liaison for NNIN at the Harvard Site. Dr. Stopa is also the Computation Coordinator for the entire NNIN Network.  Harvard supports computational nanotechnology in the following areas:

  • Electronic structure of semiconductor heterostructures including split-gate GaAs-AlGaAs 2DEG devices and heteroepitaxially-grown semiconductor nanowires of InAs/InP or Si/Ge. The SETE code and the SETEwire code at Harvard are designed to calculate, on an inhomogeneous grid, electron states, wavefunctions and potential profiles for 3D experimental devices.
  • Multiscale electronic structure of molecules and nanoparticles in a complex environment (also referred to as QM/CE, or quantum mechanics in a complex environment).
  • Highly parallel computing and in particular GPU computing on the Orgoglio cluster. Dramatic advances in computational speed for mature codes for molecular dynamics or the N-body problem have been reported recently. Harvard's NNIN/C seeks to facilitate further such advances.

Stanford University

The computational nanotechnology effort at Stanford is supported by Dr. Zhiyong Zhang and Dr. Blanka Magyari-Kope

  • Atomistic nanoelectronics simulations, including ab initio NEGF transport simulations.
  • Atomistic simulations related to energy sciences: hydrogen storage, photovoltaic, nuclear energy, and heterogeneous and homogeneous catalysis
  • Expertise in both plane wave and local basis set based DFT methods and wavefunction based methods such as Configuration Interaction (CI), Coupled Cluster (CC), Many Body Perturbation (MP), and Quantum Monte Carlo (QMC).
  • Ab Initio and Force Field based molecular dynamics simulation
  • Atomistic simulation of biological systems

University of Michigan

Dr. Behrouz Shiari is the computation expert for the NNIN/C at Michigan. Dr. Shiari is not only proficient in most software packages; he can also assist in the development of new simulation tools for clients' specific needs. The U. Michigan site supports computational nanotechnology in the following areas:

  • Simulation tools that unite different size and time scales, capturing the entire workings of a design, from its nanoscale layout to its macroscale features.
  • Software packages in multi-physics couplings (mechanical-thermal-electrical- magnetic- optical etc.), complex flow phenomena involving single phase and particle-laden (i.e., beads, cells, and macromolecules) flows driven by pressure, electric, and magnetic fields, and by surface tension.
  • Computation support in code development related to understanding of experimentally observed, fundamental principles and processes governing MEMS/NEMS performance for applications such as micro/nanofluidics, bioengineering, optics, magnetics, imaging, energy, thermal systems, and carbon nanotubes. Also, support of code development related to the lifetime performance and functionality and prevent failure of NEMS/MEMS (ranging from billionths of a second to several months).
  • Simulation expertise, modeling support and consulting for multi-physics/multi-scale nanosystems and working with users to modify existing codes and constructing new approaches.
  • Software packages which can be used in the fabrication cycle, for design optimization, uncertainty quantification and characterization of micro/nano devices.