Today's advanced materials are increasingly complex and the processing technology is heading towards the quantum scale and involving simultaneous manipulations of atoms, electrons and light. The multiscale and multiphysics character of physics and chemistry behind processes related to fabrication and functioning of such materials often requires computational techniques and methods capable of spanning through several scales of time and space.We discuss theory, implementation and application of highly scalable, massively-parallel quantum trajectory electronic structure (QTES) method for modeling dynamics of several hundreds atoms.[1] This method combines approximate quantum dynamical approaches for selected nuclei with classical treatmet for the majority of nuclei and with fast electronic structure based on tight-binding density functional theories. The example simulations include graphene hydrogenation.[1] S. Garaschuk, J. Jakowski,  L Wang,  B. G. Sumpter,  J. Chem. Theory and Comput, 9, 5221-5235 (2013)

Quantum reaction dynamics of nanoscale materials

248th National Meeting (2014)

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