EU competitiveness in quantum theory-based computer software
Scientists apply quantum theory every day to understand and predict the behaviours of computer components, lasers, chemicals and all sorts of novel nanomaterials. It became feasible only recently to apply quantum mechanics to computational materials science, where systems of tens of thousands of atoms or more are treated on a regular basis. Industry and academia joined forces on the EU-funded QUASINANO (Quantum-mechanical simulations for the nanoscale) project to develop innovative quantum theory-based methods that simulate material models encompassing 10 000 atoms at the nano scale. A parameter-based approximate density functional theory method (density functional-based tight binding) was extended to cover most of the periodic table and provide more accurate information on electronic structure and spectroscopic properties by enhancing the quality of electron density. Universal parameters to measure electronic band structures were generated and validated. State-of-the-art mathematical tools to optimise parameters and calculate repulsion energy were also tested and implemented. Thus, for the first time it is possible to treat any material using this highly efficient technique. Furthermore, the method was implemented in commercial ADF software and allows the treatment of molecules, surfaces, solids and any other nano-structured system. Software developments were carried out that build on existing ADF functionalities. The methods and software were incorporated into a small-to-medium-sized company's existing ADF software suite and have been applied to challenging environmental nanoscience applications. Two international workshops were held in Germany and the Netherlands to disseminate project outcomes. About 50 papers were published in peer-reviewed journals. QUASINANO boosted the competitiveness and market position of quantum theory-based computer software in Europe. The ADF modelling suite will now allow scientists to better tackle the most challenging research questions in computational materials science.
Keywords
Quantum, computer software, materials science, quantum-mechanical simulations, density functional theory
