DFT Background

Here are some useful references
  1. Books
    • R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press (1994) ISBN: 0195092767
    • Richard M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press (2004) ISBN: 0521782856
  2. Foundational papers and some general reviews of various sorts
  3. Mermin finite temperature and ensemble density functional theory
  4. Levy&Lieb constrained search over density or density matrices
  5. Energy discontinuities at integer electron numbers and the band gap problem
  6. Janak construction
  7. Self-interaction correction
    • J. P. Perdew and A. Zunger, “Self-interaction correction to density-functional approximations for many-electron systems”, Phys. Rev. B 23, 5048 (1981).
  8. Properties of the exact exchange-correlation energy
    • J. Harris, “Adiabatic-connection approach to Kohn-Sham theory”, Phys. Rev. A 29, 1648 (1984).
    • M. Levy and J. P. Perdew, “Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms “, Phys. Rev. A 32, 2010 (1985).
  9. Plane wave calculations and related techniques
    • M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients,” Rev. Mod. Phys., vol. 64, no. 4, p. 1045, Oct. 1992.
    • P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of Physics: Condensed Matter, vol. 21, no. 39, p. 395502, 2009.
    • S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, “Phonons and related crystal properties from density-functional perturbation theory,” Rev. Mod. Phys., vol. 73, no. 2, p. 515, Jul. 2001.