Order parameter aided phase space exploration under extreme conditions*

Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational as well as algorithmic perspectives. In this talk I will illustrate how we can extend the recently proposed order-parameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. I will illustrate how this sampling scheme can be used to explore the relevant parts of configuration space in prototypical materials, like SiO2 and identify the different metastable structures, transition pathways and phase boundaries.