Corrected Penalty-functional Method for Linear-scaling Calculations within Density-functional Theory

@inproceedings{HaynesCorrectedPM,
  title={Corrected Penalty-functional Method for Linear-scaling Calculations within Density-functional Theory},
  author={P. D. Haynes and Mike C. Payne}
}
We present a new method for the calculation of ground-state total energies within density-functional theory, based upon the single-particle density-matrix formulation, which requires a computational eeort which scales only linearly with system-size. The diicult idempotency constraint is imposed approximately using a penalty-functional constructed to allow eecient minimization. The resulting error in the total energy due to the violation of idempotency is removed by an analytic correction. The… CONTINUE READING