Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling.

@article{Mauri1994ElectronicstructureCA,
  title={Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling.},
  author={Mauri and Galli},
  journal={Physical review. B, Condensed matter},
  year={1994},
  volume={50 7},
  pages={
          4316-4326
        }
}
  • Mauri, Galli
  • Published in
    Physical review. B, Condensed…
    1994
  • Physics, Medicine
  • We present a method for total-energy minimizations and molecular-dynamics simulations based either on tight-binding or on Kohn-Sham Hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system size. The key features of our approach are (i) an orbital formulation with single-particle wave functions constrained to be localized in given regions of space, and (ii) an energy functional that does not require either explicit orthogonalization of the… CONTINUE READING

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