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NNIN Codes
NNIN/C maintains and supports a large array of state-of-the-art computer codes. The codes fall into the categories of electronic structure (including ab initio), molecular dynamics, photonics, nanoscale electronics and multiphysics/finite element tools. Different codes are available at different sites (check code matrix, link at bottom, for details).
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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.
Electronic Structure Codes
- 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 (LMTO) software package does ASA and full potential calculations and can be used for fully non-equilibrium transport calculations using a Green's function approach.
- WIEN2K - A popular electronic structure code using density
functional theory based on a full-potential linearized augmented plane
wave approach. This code is often used to confirm results from plane wave codes based on pseudopotentials.
- NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
- 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.
- VASP -one of the standard simulation tools based on pseudopotential and plane wave basis set for solid state physics.
- 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)
- 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.
- GAMESS
- one of the most popular quantum chemistry software packages and is
widely used for chemistry and biology applications. It includes density
functional theory, and other more sophisticated correlation methods
including configuration interaction, perturbation theory, and coupled
cluster theory.
- Gaussian - one of the earliest quantum chemistry software packages
- ATK/VNL- designed for electronic transport calculations based on DFT and local basis set.
- CHAMP - for Quantum Monte Carlo calculations.
- Molden and Ecce
- these can be used to visualize and build structures, plot
wavefunction and charge densities, visualize molecular orbitals, and
visualize vibrational movements. Ecce also has extensive structure
database for typical structures and structure fragments frequently used
in chemistry and biology
Molecular Dynamics
- 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.
- GROMACS - molecular dynamics package primarily designed for biomolecular systems such as proteins and lipids
- Desmond - high-speed molecular dynamics program for bio-molecules
- CP2K -
performs atomistic and molecular simulations of solid state, liquid,
molecular and biological systems. It uses a mixed Gaussian and plane
waves approach (GPW), and classical pair and many-body potential.
- MOSAICS - for the conformational/sequence sampling/optimization
of biophysical structures (proteins, nucleic acids). Molecular
entities/biopolymers can be described at different resolution from one
center per monomer (residue/nucleotide) to all atom description with
solvent effects.
Photonics
- 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.
Nanoscale Electrostatics
- 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 see http://homer.mer.utexas.edu/tomcat02/
- UTQUANT is a quasi-static CV simulator for one-dimensional silicon MOS structures.
- SEMC-2D (Schrodinger
Equation Monte-Carlo) simulation for quantum transport and scattering
in nanoscale non-classical CMOS employing non-equilibrium Green
function techniques
Multiphysics and Finite Element Tools
- 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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