Section: Application Domains
Current progress in different areas of chemistry like organic chemistry, physical chemistry or biochemistry allows the construction of complex molecular assemblies with predetermined properties. In all these fields, theoretical chemistry plays a major role by helping to build various models which can greatly differ in terms of theoretical and computational complexity, and which allow the understanding and the prediction of chemical properties.
Among the various theoretical approaches available, quantum chemistry is at a central position as all modern chemistry relies on it. This scientific domain is quite complex and involves heavy computations. In order to fully apprehend a model, it is necessary to explore the whole potential energy surface described by the independent variation of all its degrees of freedom. This involves the computation of many points on this surface.
Our project is to couple Diet with a relational database in order to explore the potential energy surface of molecular systems using quantum chemistry: all molecular configurations to compute are stored in a database, the latter is queried, and all configurations that have not been computed yet are passed through Diet to computer servers which run quantum calculations, all results are then sent back to the database through Diet . At the end, the database will store a whole potential energy surface which can then be analyzed using proper quantum chemical analysis tools.