A few relevant references for algorithms in NRLMOL.


  • Variational mesh for quantum-mechanical simulations, M. R. Pederson and K. A. Jackson, Phys. Rev. B. 41, 7453 (1990).
  • Accurate forces in a local-orbital approach to the local-density approximation, K. A. Jackson and M. R. Pederson, Phys. Rev. B. 42, 3276 (1990).
  • Pseudoenergies for simulations on metallic systems , M. R. Pederson and K. A. Jackson, Phys. Rev. B. 43, 7312 (1991).
  • First principles determination of the interatomic force-constant tensor of the fullerene molecule, A. A. Quong, M. R. Pederson, and J. L. Feldman, Solid State Commun. 87, 535 (1993).
  • Infrared intensities and Raman-scattering activities within density-functional theory, D. V. Porezag and M. R. Pederson, Phys. Rev. B. 54, 7830 (1996).
  • Vibrational frequencies and intensities of small molecules: All-electron, pseudopotential, and mixed-potential methodologies, A. Briley, M. R. Pederson, K. A. Jackson, D. C. Patton, and D. V. Porezag, Phys. Rev. B 58 1786 (1998).
  • Optimization of Gaussian basis sets for density-functional calculations, D. Porezag and M. R. Pederson, Physical Review A 60 2840 (1999).   
  • Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods,  M.R. Pederson, D.V. Porezag, J. Kortus, D.C. Patton, physica status solidi (b), 217, 197 (2000).
  • Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application, M. R. Pederson, Tunna Baruah, P. B. Allen, and C. Schmidt, J. Chem. Theor. Comp. 1, 590 (2005). 


  •    Generalized Gradient Approximation Made Simple,    
    J. P. Perdew, K. Burke, and M. Ernzerhof,   Phys. Rev. Lett. 77, 3865 - 3868 (1996).
  •  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation,      J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).