Software and Codes

All software and codes listed below are available through the High Performance Computing Collaboratory (HPC2) super computers Talon and Shadow, Mississippi State University, or individual desktop, depending on the system requirement. The list below includes a few select software related to multiscale materials modeling that aim to characterize structure-property relations at different levels.

Electronic Scale Modeling

The following software can provide descriptions of the quantum behavior of atoms and molecules (principally the ground state at 0 Kelvin temperature) using either the Density Functional Theory (DFT) or Hatree-Fock theory. Often, these methods are considered first principles (or ab initio) calculation, implying that in principle there is no need for model parameters other than physical constants. With its high prediction capability, the results can be used to supplement experimental study by providing data that is hard to probe experimentally. Due to its high computational complexity, the system size is limited tens to hundreds of atoms. Obtainable properties includes potential energy surface, zero point energy, elastic constants and geometric structure at 0 Kelvin.

Electronic Scale Modeling Software

  • Quantum Espresso Quantum ESPRESSO (Free, Linux/Windows): an integrated suite for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves and pseudopotentials. Quantum ESPRESSO is suitable for crystal structures similar to VASP, a commercial software. The website maintains pseudopotential database that covers most of the elements of the periodic table.
  • Gaussian logo Gaussian (Commercial, Linux/Windows): a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. Gaussian offers wide range of methods including DFT method and post Hartree-Fock method.
  • NWChen Logo NWChen (Free, Linux): an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Similar to Gaussian, NWChen offers wide range of methods including DFT method and post Hartree-Fock method.

Nano/Micro Scale Modeling

Nano/micro scale material modeling can be carried out using the following molecular dynamics codes and tools to ascertain properties at the atomistic scale by solving Newton’s equations of motion. These simulations generally use interatomic potentials, or force fields, developed using properties obtained from both electronic scale calculations and experiments. The simulations then feed these results into higher scale models, such as dislocation dynamics at the microscale, or continuum models at the macroscale. The bulk of existing research at the atomistic scale focuses on informing continuum models for multiscale modeling of metal and polymer material systems. The system limit is millions to billions of atoms and the time is up to hundreds nano seconds, depending on the computational power. Obtainable properties include energy with respect to different conditions such temperature, pressure, defect in material, grain boundary, and free surface.

Nano/Micro Scale Modeling Software

  • LAMMPS Logo LAMMPS (Free, Linux/Windows): a molecular dynamics program from Sandia National Laboratories. LAMMPS is well known for its efficient parallel performance using Message Passing Interface (MPI) and various interatomic potential or force fields including EAM/MEAM, ReaxFF, and CHARMM.
  • CAVS Logo MPC (Free, Windows): a GUI software developed at CAVS to calibrate MEAM force field parameters in semi-automated fashion. MPC finds optimal MEAM parameter by fitting the experimental data or electronic scale calculations.
  • GROMACS Logo GROMACS (Free, Linux/Windows): a molecular dynamics package mainly designed for simulations of biological system such as proteins, lipids and nucleic acids.
  • MAPS Logo MAPS (Commercial, Linux/Windows): a GUI suite that provides materials modeling and simulation. Similar to Material Studio by BIOBIA, MAPS provides several types of builder such as cross-linked polymer and composites. For simulation, MAPS utilizes the publicly available software such as NWChem, Quantum ESPRESSO, VASP, and LAMMPS.
  • Ovito Logo Ovito (Free, Linux/Windows): a scientific visualization and analysis software for atomistic and particle simulation data.

Macroscale Modeling

Based on the constitutive model, the following software provides macroscale information by using subscale information as cause-effect relations by means of the internal state variables. The concerns here are model calibration, model validation and experimental stress-strain curves. Model calibration is related to correlating constitutive model constants with experimental data from homogeneous stress states, like uniaxial compression. Model validation is related to comparing predictive results with experimental results that arise from heterogeneous stress states, like a notch tensile test. Experimental stress-strain curves can include different strain rates, temperatures, and stress states, like compression, tension and torsion.

Macroscale Modeling Software

  • Abaqus Logo Abaqus FEA (Commercial, Linux/Windows): a software suite for finite element analysis and computer-aided engineering. Abaqus allows the users to implement general constitutive equations such as MSU ISV Plasticity-Damage Model developed by a group of researchers at CAVS, which will predict the plasticity and failure in a metal alloy.
  • Cavs Logo DMGfit (Free, Windows): a GUI tool to calibrate the parameters for the Mississippi State University Internal State Variable Damage and Plasticity (MSU ISV DMG) model.