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ab initio / DFT / multiphysics / FEM simulations

Simulations in the field of material development, material design and Multiphysics FEM.
The computer-aided simulation of material and device properties has gained ongoing importance in almost all industrial areas for several years. For such simulations typically experimentally obtained parameters are needed. Whereas the direct calculation of material properties with ab intio methods is new and rising field. Using this methods, parameters from experiments are no longer needed. That is the main corporate competence of MATcalc. We help our customers to meet the requirements of modern materials. Based on the atomic structure we can calculate and virtually design desired properties of materials. 
Fields of application: 
- crack modelling
- adhesion properties
- stress-strain diagrams
- crystal growth
- molecular dynamics
- phase transitions
- nanostructures
- surface coating
- dissolution processes
- catalysis, polymer synthesis
- tunnelling currents
- dielectric properties
- defect formation energies, densities of states, band 
- breaking and cracking in composite materials
- diffusion of macromolecules through membranes
- combustion reaction
- solidification of polymer melt, friction and abrasion 
- Multiscale models
Collaboration sought
◦ Research & Development
◦ Technical Co-operation
Product Examples:
1) Chemo-physical properties calculation
Via ab initio molecular dynamic simulations, detailed statements about the structure of molecules and the interaction with other materials can be made. In this way, chemical reactions can be described and understood virtually by computers.
Utilities are for example in the fields of surface coating, dissolubility processes or polymer synthesis.
2) Electronic properties calculation
The prediction of electronic properties of new materials or components can be made on a basis of a theory that consider relevant atomic scale effects, which are increasingly important due to the progressive miniaturisation of the components. With these methods an exact outlook on tunnel currents, dielectric properties, defect energies or states, band structures and more is possible.
3) Structural properties calculation
For a specific influence of material system properties, a detailed understanding of physical effects is needed. Many of these properties can only be described with the help of quantum mechanical calculations.
Depends on the complexity of the particular research question, the required working days with respect to the project size as well as the demands on computer resources.
Location or origin place of the product.


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