Basic papers

These are the basic references for PARSEC:

  • J. R. Chelikowsky, N. Troullier, and Y. Saad Finite-difference-pseudopotential method: Electronic structure calculations without a basis , Phys. Rev. Lett. 72, 1240 (1994).

  • J. R. Chelikowsky The pseudopotential-density functional method applied to nanostructures , J. of Phys. D 33, R33 (2000).

  • M. M. G. Alemany, M. Jain, L. Kronik, and J. R. Chelikowsky Real-space pseudopotential method for computing the electronic properties of periodic systems Phys. Rev. B 69, 075101 (2004).

    • L-BFGS

    These are references for the limited-memory BFGS algorithm:

  • R. H. Byrd, P. Lu and J. Nocedal, A Limited Memory Algorithm for Bound Constrained Optimization, SIAM Journal on Scientific and Statistical Computing 16, 1190 (1995).

  • C. Zhu, R. H. Byrd and J. Nocedal, L-BFGS-B: Algorithm 778: L-BFGS-B, FORTRAN routines for large scale bound constrained optimization, ACM Transactions on Mathematical Software 23, 550 (1997).

    • Other references

    This is a short list of relevant papers that use this real-space method:

  • X. Huang, A. Makmal, J. R. Chelikowsky, and L. Kronik Size-Dependent Spintronic Properties of Dilute Magnetic Semiconductor Nanocrystals Phys. Rev. Lett. 94, 236801 (2005).

  • S. Kuemmel, L. Kronik, and J. P. Perdew Electrical response of molecular chains from density functional theory Phys. Rev. Lett. 93, 213002 (2004).

  • S. Li, M. M. G. Alemany, and J. R. Chelikowsky Ab initio calculations of the photoelectron spectra of transition metal clusters Phys. Rev. B 71, 165433 (2005).

  • S. Ogut and J. R. Chelikowsky Charge State Dependent Jahn-Teller Distortions of the E-Center Defect in Crystalline Si Phys. Rev. Lett. 91, 235503 (2003).

  • I. Vasiliev, S. Ogut, and J. R. Chelikowsky First-principles density-functional calculations for optical spectra of clusters and nanocrystals Phys. Rev. B 65, 115416 (2002).

  • I. Vasiliev, S. Ogut, and J. R. Chelikowsky Ab Initio Absorption Spectra and Optical Gaps in Nanocrystalline Silicon Phys. Rev. Lett. 86, 1813 (2001).

  • S. Ogut J. R. Chelikowsky, and S. G. Louie Quantum confinement and optical gaps in Si nanocrystals Phys. Rev. Lett. 79, 1770 (1997).

  • J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad, Higher-order finite-difference pseudopotential method: An application to diatomic molecules , Phys. Rev. B 50, 11355 (1994).