A direct optimization method to study constrained systems within density functional theory

@inproceedings{WuADO,
  title={A direct optimization method to study constrained systems within density functional theory},
  author={Qin Wu and Troy A. Van Voorhis}
}
Consider a system with an arbitrary constraint on its electron density (e.g. that there are N charges on an acceptor group). We show that the minimum energy state consistent with the constraint is actually a maximum with respect to the constraint potential, and that this solution is unique. This leads us to an efficient algorithm for performing Kohn-Sham density functional theory calculations on constrained systems. Illustrative studies are shown for charge transfer in: the zincbacteriochlorin… CONTINUE READING
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