1. HPC
  2. Faculty of Chemistry Software

Faculty of Chemistry Software

CGCE_v_Sittert

Dr Cornie van Sittert   

Commercial Software:
Material Studio 6  

Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including pharmaceuticals, catalysts, polymers and composites, metals and alloys, batteries and fuel cells, and more.

With Materials Studio you can:
  • Accelerate Innovation: Materials Studio enables materials scientists and research teams to develop new, better performing, and more cost effective materials faster and more efficiently than with test and experimentation alone.
  • Reduce Costs: Materials Studio customers have indicated a reduction of up to 10 times in the number of experiments required to introduce a new material.
  • Improve Efficiency: Automate repetitive or tedious modeling tasks by creating reusable modeling and simulation protocols.
  • Collaborate: Capture & share expert knowledge and methods to make computational science more consistent across organizational and geographic boundaries.
  • Solve Your Most Difficult Problems: BIOVIA’s staff of expert scientists assures timely support and expertise to help solve even the most challenging problems in materials science.
  • Materials Studio includes a graphical user environment—Materials Studio Visualizer— in which researchers can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. Materials Studio Visualizer is complemented by a complete set of solution methods including quantum, atomistic (or “classical”), mesoscale, and statistical that enable researchers to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth.
  • source: http://accelrys.com/products/collaborative-science/biovia-materials-studio/
MedeA®

The MedeA® modeling suite is the leading software package for atomistic-scale simulation of materials. MedeA® is modular, and that the MedeA Environment is the most fundamental piece of MedeA® into which all of the other modules "plug”. All users need the MedeA Environment. Indeed the MedeA Environment is provided to users together with other essential components (InfoMaticA and JobServer/TaskServer) in the Welcome to MedeA Bundle which is required for all MedeA®users.

The MedeA Environment includes a rich set of building and basic analysis capabilities which do not need to be licensed separately:

  • Surface Builder
  • Molecular Builder
  • PolymerBuilder
  • Nanoparticle and Nanotube Builders
  • Substitutional Search
  • Random Substitutions
  • Special Quasirandom Structures (SQS)
  • Layer Builder

source:http://www.materialsdesign.com/medea

Gaussian:

Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian's models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).

Gaussian provides the most advanced modeling capabilities available today, and it includes many new features and enhancements which significantly expand the range of problems and systems which can be studied. With Gaussian, you can model larger systems and more complex problems, even on modest computer hardware. 

With Gaussian® you can:
  • Do Comprehensive Investigations of Molecules and Reactions.
  • Predicting and Interpreting Spectra such as, Modeling NMR, Studying Chirality, Predicting Optical Spectra, Predicting Hyperfine Spectra.
  • Explore Diverse Chemical Arenas such as Thermochemistry, Photochemistry and other Excited State Processes, and Solvent Effects.
  • Complex Modeling, Yet Easy-to-Use Features such as, Automation, Intuitive Presentation of Results.

source: http://www.gaussian.com/g_prod/g09b.htm

Open Source:
GPaw:

GPAW is an efficient program package for electronic structure calculations. It is based on the density-functional theory (DFT) implemented within the projector augmented wave (PAW) method and the atomic simulation environment (ASE) using uniform real-space grids. GPAW can be used for systems containing up to hundres of atoms and thousands of electrons.

The wave functions can be described with:

  • Plane-waves (pw)
  • Real-space uniform grids, multigrid methods and the finite-difference approximation (fd)
  • Atom-centered basis-functions (lcao)

Some features of the software:

  • total energy calculations
  • structural optimizations
  • different boundary conditions (finite, wire, slab, bulk)
  • efficient parallelization
  • excited state properties within time-dependent density-functional theory

    source: https://research.csc.fi/-/gpaw, https://www.alcf.anl.gov/user-guides/gpaw