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Computation and Simulation
The National Nanotechnology Infrastructure Network's computational project (NNIN/C) is a multi-university initiative, funded by the National Science Foundation (NSF) as part of NNIN, to establish
a national computing resource for nanotechnology. This network is open
to the academic and industrial research community and provides hardware
resources and simulation tools dedicated to nanoscience research.
Strong technical and scientific support is provided by staff experts so
that the tools and resources can benefit interdisciplinary research.
The software tools include commercial software packages for design,
characterization and analysis of nanometer scale devices as well as
some of the latest academic advances in nanoscale modeling and
simulation software.
Goals of NNIN/C
Are You a Future Member ?
CUDA Workshop at Harvard University
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 Nano by Numbers, M. Stopa
 SETE calculation scheme for SPM tip and semiconductor nanowire
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Unlike traditional sciences where immutable nature is the
object of study and the goal is to uncover her underlying principles,
nanoscience is a field of directed discovery requiring the fabrication of new
systems and materials which fulfill sophisticated functions that answer to
human needs. The object of nanoscience is not to make big things small and
therefore easy to carry. Rather it is to permit control of the constituents of
nature on their most elementary scale, be it for molecular sensing, photon
manipulation, or the spin and space quantum states of a single electron, in
order to reach unprecedented thresholds of coherence, speed and performance as
well as to use the principles of matter at the nanoscale to create new functionalities.
 
NNIN Workshops and Conferences
The NNIN/C is committed to providing events that help researchers
explore the nanoscale regime. This has taken the form of a series of
workshops with tutorials and hands-on sessions and also conferences
linking experiment and simulation at the nanoscale. More information,
including lectures and calculation examples can be found below:
Software Resources
Software packages hosted by NNIN/C include
the following, which are available, installed, and supported by NNIN
staff at the NNIN computation sites. Some licensing restrictions my
apply to some users.
- HARES (High performance fortran Adaptive grid Real space
Electronic Structure) calculates atomic level electronic structure of
crystals and small molecules using a real space, adaptive grid.
[Waghmere et al., cond-mat/0006183].
- Abinit- A plane wave pseudopotential first principles code.
- EDIP (Environment Dependent Interatomic Potential) computes
interatomic forces in covalent solids and liquids which incorporates
recent theoretical advances in understanding the environment dependence
of (sigma) chemical bonding in condensed phases. [N. A. Marks, Phys.
Rev. B 63 035401 (2001), M. Bazant et al., Phys. Rev. B 56, 8542
(1997)].
- SETE (Single
Electron Tunneling Elements) calculates electronic structure, in the
effective mass approximation, of two dimensional electron gas (2DEG)
based heterostructures such as quantum dots and wires. [M. Stopa, Phys.
Rev. B 54, 13767 (1996)].
- LM Suite –
Linear Muffin tin orbital software package does ASA and full potential
calculations and can be used for fully non-equilibrium transport
calculations using a Green's function approach.
- NWChem is a computational chemistry package that is designed
to run on high-performance parallel supercomputers as well as
conventional workstation clusters.
- SEMC-2D (Schrodinger Equation Monte-Carlo) simulation for
quantum transport and scattering in nanoscale non-classical CMOS
employing non-equilibrium Green function techniques.
- UTQUANT is a quasi-static CV simulator for one-dimensional silicon MOS structures.
- ANEBA (Adaptive Nudged Elastic Band Approach) locates the
saddle point in the potential energy surface between an initial and a
final state in a physical transition process such as a chemical
reaction or diffusion process.
- MIT Photonic Bands (MPB) Package to compute the band structure and electromagnetic modes of periodic dielectric structures.
- MEEP This is an open source finite difference time domain (FDTD) simulation code developed at MIT.
- UT-MARLOWE is a neutron transport simulator which models scattering, electronic stopping, and damage accumulation. [see: http://homer.mer.utexas.edu/utmarlowe ].
- TOMCAT (TOpography based Monte CArlo Transport) is a
general-purpose Monte Carlo simulator of particle transport in
arbitrary 2-D structures. The main application of TOMCAT is in the
simulation of ion implantation. For more info seehttp://homer.mer.utexas.edu/tomcat02/
- CPMD (Carr-Parrinello
Molecular Dynamics code) – is used to perform ab-initio molecular
dynamics. It allows for time-dependent DFT, wavefunction optimization,
and path integral molecular dynamics.
- PARSEC
(Pseudopotential Algorithms for Real Space Energy Calculations) solves
the atomistic electronic structure problem for using a real space
approach. This technique is ideal for modeling small clusters,
molecules, and finite nanowires.
- Quantum Espresso (also
known as PWscf) This plane wave density functional code takes advantage
of ultra-soft pseudopotentials to accelerate calculations. In
addition, it has the ability to handle magnetic nanostructures,
calculate phonon dispersions, and perform structural relaxations.
- Siesta - (Spanish Initiative for Electronic Simulations with Thousands of Atoms) This code uses numerically truncated orbitals (single, double, and triple zeta approach) to build on order-N density functional functional code. This code is ideal for modeling large scale nanostructures (i.e.
nanotubes, nanowires, and clusters)
- LAMMPS - general
purpose molecular dynamics simulator that has the option to use
leonard-jones potentials, embedded atom potentials, and potentials for
biomolecules and proteins. This parallel code can easily handle
systems with thousands of atoms. The ability to incorporate the effect
of temperature is an important complement to density functional
techniques.
- Elmer - This
multiphysics package allows you to model coupled problems using finite
element techniques. This could include current induced heating,
vibrations in cantilevers, and fluid flow in microchannels.
Additionally, subject to licensing restrictions, NNIN will provide a
series of commercial packages and mathematics libraries that include:
Matlab, Femlab, ATLAS (self-optimizing LAPACK/BLAS), SILVACO, CADENCE
(Electronic layout, modeling, synthesis tool), IntelliSuite (Mechanical
modeling tool), Gnu scientific library, FFTW and Intel MKL libraries.
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Computational Advice and Support
Critical to NNIN's concept of a user facility is provision of adequate technical support to make the resources useful. This holds for both experimental and computational resources. There is a lot of scientific and technical expertise that is required to properly use the right computational code for the right problem in the right way. This high level of technical support is provided, free of charge, to NNIN computational users through our computational technical liaisons. These include Dr. Michael Stopa stopa@deas.harvard.edu of Harvard and Dr. Derek Stewart stewart@cnf.cornell.edu of Cornell They are published scientists with expertise in a variety of physical systems and computational resources. They can be an effective part of your project.
To get an idea of past projects and how our services may help you, please see the list of publications from the Cornell cluster.
Information
For information on any NNIN computational resource or to find out more about starting a project, please contact Dr. Michael Stopa stopa@deas.harvard.edu or Dr. Derek Stewart stewart@cnf.cornell.edu . As with all NNIN resources, computational resources and support are available on an open basis to all users.
Last Revised 8/9/2009 Michael Stopa
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