Archiv 2016

Coupled cluster theory is the dominant method in wave function-based calculations in systems of small to moderate size. It provides exceptionally accurate predictions for a wide array of energetics and properties. Moreover, it is size extensive, meaning that it can fruitfully be applied to condensed systems, provided only that one has computational resources sufficient for the task. Unfortunately, coupled cluster theory often breaks down in the presence of strong correlations, such as those responsible for superconductivity or various magnetically-ordered states. [mehr]

The development of efficient ways to exploit the energy from the sun is an issue of major importance. Among possible solutions, the employment of solar energy to promote chemical reactions has the advantage of addressing the problems of harvesting, converting and storing energy at the same time. In this context, water splitting plays a central role both for direct hydrogen production and for the production of hydrocarbons. Therefore, great attention has been recently devoted to hydrogen production by means of photoelectrochemical (PEC) cells, via water splitting to molecular hydrogen and oxygen. The main challenge is to develop anode materials for these cells that can split water efficiently. [mehr]