A computational strategy will be used to carry out the first completely quantized first-principles quantum dynamical simulations of condensed matter systems, in which both the electronic and nuclear quantization are effectively included. The computational strategy combines the Centroid Molecular Dynamics (CMD) approach and the Car-Parrinello (CP) method within a scalable algorithm. The quantum dynamical information will be obtained by running classical-style CMD trajectories for the quantum particles on an effective, temperature-dependent ab initio potential. The ab initio effective potential will be calculated by performing equilibrium Car-Parrinello quantum path-integral averaging simultaneously with the time-integration of the MD equations. This methodology will be implemented in a parallel CMD algorithm, which should be capable of near linear performance scaling. A key element in the simulation methodology will be the implementation of a cumulant averaging strategy to significantly reduce the computational workload. The success of the project will rely on the development of intrisically scalable computational methods implemented on highly parallel computing platforms.
