Quantum Monte Carlo techniques for planetary geophysics and heterogeneous catalysis

The main aim of the project is to provide major advances in applied quantum mechanics calculations on condensed matter. The new paradigm will be based on quantum Monte Carlo techniques. Two major applications will be presented: the evaluation with great precision of the temperature of the Earth's core and the search for the best catalyst for the extraction of hydrogen from methane and water. The former has important implications for our knowledge of the thermal structure of the Earth interior, and with it our understanding of all the dynamical processes inside our planet, including, volcanism, plate tectonics, earthquakes, and the geodynamo, which is responsible for the generation of the Earth's magnetic field which protects us from the deadly solar wind. The research of the best catalyst for the extraction of hydrogen is in the context of a world wide effort to tackle the energetic problem and the related issue of human produced carbon dioxide, with the consequent problem of global warming. The research will have impact on the world's economy and eventually on the quality of the Earth's atmosphere. Both projects will be carried out by developing high precision quantum mechanics techniques. Specifically, we will develop and apply quantum Monte Carlo simulations to the calculation of the thermodynamical properties of iron under Earth's core conditions and to the calculation of energy barriers and transition states of methane and water on various catalytic surfaces. Beside the development and the application of novel techniques, both applications have in common a deep interest for understanding the dynamics of our planet. either naturally or man driven.