
Scientific Codes Available on the Nanolab Cluster
 Abinit  an open source robust plane wave density functional code
 Wien2k  Electronic structure calculations using density functional theory based on a fullpotential linearized augmented plane wave approach.
 LM Suite  Linear Muffin Tin Orbital package that support full potential and atomic sphere approximation (ASA) calculations. It can also model electronic transport in nanoscale structures using a nonequilibrium Green's function approach.
 PARSEC  (Pseudopotential Algorithms for Real Space Energy Calculations) solves density functional calculations using a real space approach. This technique is ideal for modeling small clusters.
 PHONOPY  Phonon calculations at harmonic and quasiharmonic levels.
 CPMD  CarParrinello Molecular Dynamics  This code can be used to perform abinitio molecular dynamics calculations. It allows for timedependent density functional calculations, wavefunction optimization, and pathintegral molecular dynamics.
 Siesta  (Spanish Initiative for Electronic Simulations with Thousands of Atoms). This code using numerically truncated orbitals (single and double zeta approach) to build an orderN density functional code. This code is ideal for modeling large scale nanostructures (i.e. nanotubes, nanowires, molecules).
 Plato  (Package for Linearcombination of ATomic Orbitals) is a suite of programs designed and written by Andrew Horsfield and Steven Kenny. Capabilities of the program include a tightbinding algorithm, and a selfconsistent field method using either a local density approximation or generalized gradent approximation functionals. The program was specifically developed for application to systems with periodic boundary conditions (crystals),
however it is also possible to treat isolated molecules. PLATO was
written with speed of calculation as a priority, and uses numerical
basis sets and tables of precomputed one and twocentered overlap
integrals.
 Quantum Espresso  (also known as PWscf) This plane wave density functional code takes advantage of ultrasoft pseudopotentials to accelerate calculations. In addition, it has the ability to handle magnetic structures, calculate phonon dispersions, and perform structural relaxations.
 Fleur  This code is based on the allelectron full potential linear augmented plane wave approach. It can provide important check for plane wave calculations and also has special options for handling surfaces and 1d structures.
 QuantumWise (formerly Atomistix) ATK and VNL  This commercial package provides the ability to calculate IV curves in nanostructures and molecular junctions. The code is based on a nonequilibrium Green's function approach and it also takes advantage of numerically truncated orbitals to allow for calculations of large systems.
 Gaussian  This quantum chemistry package comes with a wide range of features, including the ability to predict optical spectra, NMR spectra, and reaction pathways.
 Akai KKR  This code uses a multiple scattering approach to determine the electronic structure of materials and nanostructures. One unique feature is the ability to model the electronic and magnetic properties of alloys through the use of the coherent potential approximation (CPA).
 VASP (user license required)  this widely used plane wave density functional code can be used to simulate a wide range of material properties.
Molecular Dynamics/Empirical Potentials
 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 provides an important complement to density functional techniques.
 DL_POLY  DL_POLY is a parallel molecular dynamics simulation
package developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering
and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative
Computational Project for the Computer Simulation of Condensed Phases
(CCP5) and the Molecular Simulation
Group (MSG)
at Daresbury Laboratory. You can find a local tutorial on DL_POLY here and this code was also discussed at the 2007 CNF Fall Workshop.
 GROMACS  this molecular dynamics code was designed primarily to examine biochemical molecules such as proteins, lipids, and nucleic acids. It can also be used to simulate proteins. The authors have done considerable work on optimizing the code.
 GULP  The General Lattice Utility Program can be used the simulate the elastic and phonon properties for 1D, 2D, and 3D materials using a large library of empirical potentials.
Nanophotonics
 MPB  MIT Photonic Bands package. This code can calculate the band structure and electromagnetic modes of periodic dielectric structures.
 MEEP  This is an open source finite difference time domain (FDTD) simulation code that was developed at MIT.
 MULTEL  This code models the acoustic and phonon transport through multilayers and phononic crystals.
 DDSCAT  This code uses the discrete dipole approximation to calculate the scattering properties of nanoparticles at a range of wavelengths, polarizations, and mediums. The code can be used to tailor the plasmonic response of nanoparticles.
Nanoscale Electrostatics
 UTQUANT  This is a quasistatic CV simulator for one dimensional silicon MOS structures.
 SEMC2D  Schrodinger Equation Monte Carlo 2D simulator for quantum transport and inelastic scattering effects in nanoscale semiconductor devices such as nanoscale double gate MOSFETs and tunnel injection lasers. A dissertation providing more details on the approach is available here.
Multiscale Physics
 Elmer  This multiphysics packages allows you to model coupled problems. This could include current induced heating, vibrations in cantilevers, and fluid flow in microchannels.
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