Density Functional Theory (DFT) is an increasingly popular method for solving the quantum many-body problem because it allows one to study systems of variable size and complexity with varying levels of accuracy. However, even with the speed and storage advantages of DFT over wave-function-based calculations, there is a need for improving the accuracy and applicability of traditional DFT methods to permit the study of larger and more complex systems. This need is even greater when the time dependence of a large system needs to be studied because the �curse of dimensionality� is even more pronounced with the additional degrees of freedom present in time-dependent calculations.In this talk I discuss our recent time-dependent extension of Partition Density Functional Theory, a method that allows one to partition the external potential(s), (i.e. potentials due to the nuclei and applied electric fields), into an arbitrary number of fragment potentials in a formally exact manner. This fragment-based time-dependent DFT is an inherently parallel method that can take advantage of parallel computing in a novel way. The total time-dependent density is given by a sum of fragment densities, each of which evolves in the presence of a unique and global time-dependent partition potential. This potential is a fingerprint of the many-body time-dependent system. I discuss some of its formal properties and use a simple model system to illustrate some of the features the partition potential develops in order to make the fragment densities sum to the correct molecular density at all times.

Fragment-based time-dependent density-functional theory

246th National Meeting (2013)

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