Materials scientists are facing unprecedented challenges in a large number of areas including energy storage, microelectronics, display technologies, catalysis, and environmental degradation of structural materials. Advances in experimental methods, for example the use of synchrotron light sources and high-throughput synthesis produce massive amounts of data, which need to be interpreted. At the same time, new computational methods are being developed and the efficiency of computer hardware and software continues to increase rapidly. As a result, the importance of computational materials science is growing. Computations serve three major objectives: (i) they provide insight and allow the interpretation of experimental data, (ii) they offer guidance for new experimental efforts by computational pre-screening, and (iii) they allow the prediction of materials properties, which may be difficult or even impossible to measure directly. As illustrative cases, this lecture will focus on the areas of energy storage, notably hydrogen storage materials, the environmental degradation of structural materials, microelectronic materials, and catalysis. With the calculation of phonon dispersions, which has now become possible on a routine basis for large structures, temperature dependent thermodynamic functions can be evaluated systematically. Recent results, especially for metal-hydrogen systems reveal that the electronic total energy, even if calculated at a high level of accuracy, might be insufficient to make quantitative predictions of actually measurable properties such as formation and reaction enthalpies. A critical assessment will be provided of the current capabilities of predicting structural, thermomechanical, electronic, optical, and magnetic materials properties. A perspective on current and future scientific developments, their priorities and their impact on academic and industrial research strategies will conclude this contribution.

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1. Vibrational properties and thermochemistry from first principles