At Harvard University a variety of state-of-the-art nanotechnology simulation tools are currently available. Additional software tools are expected to become available as the program progresses. The specific codes available at Harvard include.
- HARES (Highperformance fortran Adaptive grid Real space Electronic Structure) calculates electronic structure of crystals and small molecules using a real space, adaptive grid. Its real-space character makes HARES highly parallelizable and applicable to nanoscale systems with varying boundary conditions [Waghmere et al., cond-mat/0006183].
- EDIP (Environment Dependent Interatomic Potential) is an efficient and realistic model for interatomic forces in covalent solids and liquids which incorporates recent theoretical advances in understanding the environment dependence of (sigma) chemical bonding in condensed phases. Recently, EDIP has been extended by N.A. Marks to carbon by incorporating the effects of pi-bonding empirically [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 of two dimensional electron gas (2DEG) based heterostructures such as quantum dots and wires at varying levels of approximation. Allows for incorporation of disorder and/or magnetic field. Calculates potential and density contours at the 2DEG level as weel as eigenvalues, wave functions and tunneling coefficients for quantum dot eigenstates. [M. Stopa, Phys. Rev. B 54, 13767 (1996)].
- 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.
 Additionally, with possible restrictions due to licensing considerations, NNIN will make available a series of commercial packages and mathematics libraries that include: Matlab, Femlab, ATLAS (self-optimizing LAPACK/BLAS), CADENCE (Electronic layout, modeling, synthesis tool), IntelliSuite (Mechanical modeling tool), Gnu scientific library, FFTW and Intel MKL libraries.
Among the codes available at other NNIN/C institutions are the following:
- Abinit (www.abinit.org) plane wave pseudopotential first principles code.
- 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 (Schrö dinger 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.
- MIT Photonic Bands (MPB) (http://ab-initio.mit.edu) Package to compute the band structure and electromagnetic modes of periodic dielectric structures.
- UT-MARLOWE is a neutron transport simulator which models scattering, electronic stopping, and damage accumulation. [see: http://homer.mer.utexas.edu/TCAD/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.
- 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. (http://www.cpmd.org).
- PARSEC (Pseudopotential Algorithms for Real Space Energy Calculations) solves the atomistic electronic structure problem for confined [see here].
NNIN Hardware facilities
At Harvard University
NNIN users currently have access to the SEAS Cluster, comprised of: 45 dual 32-bit Xeon blades (2.4, 2.8 and 3 GHz) each with 2.5 GB of RAM with gigabit ethernet interconnects; 4 IBM P655 nodes with a total of 20 Power4+ processors running at 1.45GHz, totalling 64 GB RAM.
We have purchased 3 units of 4-way Opterons from SUN Microsystems, totalling of 80 GB RAM, and will have access to a fourth 4-way Opteron in the near future.
Hardware resources at other NNIN centers
At Cornell University -- 48 node dual processor Xeon (3.06 GHz) cluster connected by gigabit Ethernet lines. (16 nodes currently running due to cooling constraints). 15 64 Bit Opteron workstations. The Opteron workstations were donated by AMD Corporation.
At University of Texas, Austin – (TBD)
At Stanford University – (TBD)
|
