Software for Chemistry & Materials

Partner Description

SCM is a scientific software company with a proven track record translating scientific advances into commercial success, having served as a bridge between academia and industry for over two decades. Its scientific areas of expertise include DFT methodology for finite and periodic systems (SCM has pioneered DFT in chemistry), spectroscopic properties in molecules and solids, all-electron basis sets throughout the periodic table, relativistic effects, methods beyond DFT, DFTB and TD-DFTB, force field-based schemes as ReaxFF, embedding and hybrid methods, and reaction field models. The company’s strength has traditionally lied in electronic structure methods, its flagship product being the well-known ADF package. Originating in the 1970’s, ADF allows modelling molecules, surfaces and bulk with accurate but computationally expensive Density Functional Theory (DFT) methods. In recent years the company has been broadening its scope towards approximate, faster methods, capable of dealing with longer time scales and larger system sizes.

Role in the Project

One of such methods is ReaxFF, a force field method that employs a series of empirical relations to describe the energy and forces of the materials, also describing bond-breaking reactions. ReaxFF is arguably the most transferable reactive empirical force field method (it has been applied to virtually all classes of materials and its current development covers most of the elements in the periodic table) and its balance of accuracy and speed makes it the computational method of choice for atomistic-scale dynamical simulations of chemical reactions, allowing accurate simulations of systems involving thousands –and even millions- of atoms. ReaxFF is therefore an ideal computational tool for the study of CO2 carbonification, and SCM is in a perfect position to carry out that task.

SCM employees have a track record of expertise in state-of-the-art software development techniques and theoretical method development, due to their background as scientists as well as their close collaboration with customers and academic developers. Among the latter, the long-term collaboration with the group of Prof. Adri van Duin, creator of ReaxFF, has resulted in improvements on ReaxFF’s performance and usability, e.g. parallelizing ReaxFF binaries and automating the processing and analysis of chemical trajectories. SCM is currently working on the automated generation of force field parameters, and an upcoming project will aim to extend ReaxFF to drastically longer time scales. Such efforts are synergistic with SCM’s tasks in this project, and should enable the modelling of CO2 carbonification at long enough time scales with high-accuracy atomistic resolution.

Furthermore, as a software vendor, SCM can ensure the distribution, maintenance and valorization of results. Its software is used worldwide in industry, academia, and government labs, in hardware ranging from Top 10 supercomputers to individual laptops, and the company has expertise in code maintenance, high-level profiling, user support and tutorial generation, GPU programming and efficient parallel implementation, documentation, testing, etc.