Projects - Theory of Minerals at Extreme Conditions

High-pressure physics of mantle-forming minerals: ab initio simulations

Earth’s deep interior is not directly accessible, therefore high-pressure experiments and ab initio simulations play a crucial role in understanding the structure of our planet. In this project, the focus is on ab initio simulations of minerals (their atomic and electronic structure, physical properties) in the lower mantle – the region making up over 50% of the Earth’s volume.

Mineral physics of Earth's D'' layer

The so-called D” region is a boundary layer between the Earth’s mantle and core. This layer plays a major role in the Earth’s dynamics and shows numerous geophysical anomalies, which could only be explained after the discovery (in 2004) of the post-perovskite phase of MgSiO_{3/sub> (the main mineral of the D” layer). In this project, through ab initio simulations we study the remaining puzzles of this layer.}

Development and application of evolutionary algorithms for crystal structure prediction

The aim of this project is to develop further the evolutionary crystal structure prediction method USPEX, developed by Oganov and Glass, and to apply it to a number of interesting systems (primarily under high pressure).

Crystal structure prediction at Quantum Monte Carlo Level

The accuracy of structure predictions using the USPEX method depends on the correctness of the underlying energy calculations. Typically, we use density-functional calculations and this level of theory is sufficient for most systems of our interest. However, there are classes of compounds where one needs to go beyond density functional theory - and we propose to use quantum Monte Carlo for that purpose. A number of interesting methodological issues appear, and these are dealt with in our project, as well as a number of applications.