Here are some useful references
- 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
- Foundational papers and some general reviews of various sorts
- P. Hohenberg and W. Kohn, “Inhomogeneous Electron Gas”, Physical Review 136, B864-B871 (1964).
- W. Kohn and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects”, Physical Review 140, A1133 (1965).
- R. G. Parr, “Density Functional Theory,” Annu. Rev. Phys. Chem., vol. 34, no. 1, pp. 631–656, Oct. 1983.
- J. P. Perdew, A. Ruzsinszky, L. A. Constantin, J. Sun, and G. I. Csonka, “Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed,” Journal of Chemical Theory and Computation, vol. 5, no. 4, pp. 902–908, Apr. 2009.
- Mermin finite temperature and ensemble density functional theory
- N. D. Mermin, “Thermal properties of the inhomogeneous electron gas”, Phys. Rev. 137, A1441 (1965)
- Levy&Lieb constrained search over density or density matrices
- M. Levy, “Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem”, Proc. Nat. Acad. Sci. 76, 6062 (1979).
- M. Levy, “Electron densities in search of Hamiltonians”, Phys. Rev. A 26, 1200 (1982).
- E. Lieb, “Density functionals for Coulomb systems”, Int. J. Quant. Chem. 24, 243 (1983).
- T. L. Gilbert, “Hohenberg-Kohn theorem for nonlocal external potentials”, Phys. Rev. B 12, 2111 (1975). (N-representability v.s. V-representability)
- Energy discontinuities at integer electron numbers and the band gap problem
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, “Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy “,Phys. Rev. Lett. 49, 1691 (1982).
- J. P. Perdew and M. Levy, “Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities “, Phys. Rev. Lett. 51, 1884 (1983).
- L. J. Sham and M. Schluter, “Density-Functional Theory of the Energy Gap “, Phys. Rev. Lett. 51, 1888 (1983).
- A. J. Cohen, P. Mori-Sanchez, and W. Yang, “Fractional charge perspective on the band gap in density-functional theory,” Phys. Rev. B, vol. 77, no. 11, p. 115123–6, Mar. 2008.
- P. Mori-Sanchez, A. J. Cohen, and W. Yang, “Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction,” Phys. Rev. Lett., vol. 100, no. 14, p. 146401–4, Apr. 2008.
- Janak construction
- J. F. Janak, “Proof that ∂E/∂ni=ε in density-functional theory”, Phys. Rev. B 18, 7165 (1978).
- 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).
- 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).
- 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.