2010 Goldschmidt meeting (http://www.goldschmidt.org, 13-18 June, Knoxville, Tennessee)

Session 18: Atomistic and Molecular Modeling of Geochemical Processes

Co-ordinators:
James Kubicki (Penn State University)
Daniel Tunega (University of Naural Resources and Applied Life Sciences)

Theme 18 sessions:

18a: Theoretical High Pressure Mineralogy
Conveners: Anatoly B. Belonoshko, Artem R. Oganov
Invited speaker: Koichiro Umemoto (Minnesota Supercomputer Institute)

Theory development, particularly in recent years, makes theory a reliable tool to study a number of high pressure phenomena. These include application of density functional theory and quantum Monte Carlo to study energetics of various minerals in wide pressure-temperature range, new algorithms for predicting unexpected structures and phase transitions, while advances in computer hardware allow us to handle increasing size and complexity of investigated systems. While experiment does not compromise on complexity of studied materials, theory is unparalleled in providing details of the studied phenomena. This makes theory a critically important counterpart to experiment and often provides direction for experimental studies. The session will bring together those who study minerals at high pressure at the atomistic and electronic structure level, where both high pressure and minerals are defined in the broadest sense.