Skip to content

Modeling Engines

Material Modeling engines are used in computational materials science to implement the computational methods available for calculating material properties of interest 1 2.

These engines may be based on such theoretical models as Hartree-Fock Theory, Density Functional Theory (DFT), classical Molecular Dynamics, Quantum Monte Carlo or semi-empirical Quantum Chemistry methods. Applications in our platform are comprised of one ore more executables, each of which can further implementing the different computational flavors.


The modeling engines which are implemented on our platform are introduced in this section of the documentation.