## A Primer in Density Functional TheoryCarlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field. |

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### Contents

1 Density Functionals for Nonrelativistic Coulomb Systems in the New Century | 1 |

A Third Generation of Density Functionals | 56 |

3 Relativistic Density Functional Theory | 123 |

4 TimeDependent Density Functional Theory | 144 |

5 Density Functional Theories and Selfenergy Approaches | 185 |

6 A Tutorial on Density Functional Theory | 218 |

### Other editions - View all

A Primer in Density Functional Theory Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques Limited preview - 2008 |

A Primer in Density Functional Theory Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques No preview available - 2010 |

A Primer in Density Functional Theory Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques No preview available - 2003 |

### Common terms and phrases

asymptotic atoms band gap bohr calculations Chem contribution correlation energy correlation functional corresponding Coulomb density functional theory depends Dreizler E.K.U. Gross eigenvalue electron density electron gas electrostatic Engel evaluation exact Ex exact exchange exchange and correlation exchange energy exchange potential exchange-correlation excitation energies external potential four-current functional derivative gradient expansion Green’s function ground-state ground-state energy Hamiltonian Hartree-Fock highest occupied integral interaction ionization J.P. Perdew kinetic energy KLI approximation Kohn Kohn-Sham equations Kohn-Sham orbitals Kohn-Sham potential laser Lett linear many-body MBPT molecules non-interacting non-relativistic nonlocal nucleus obtained OPM equation orbital-dependent particle perturbation theory Phys plane-wave pseudo-potential quantum quantum chemistry R.W. Godby relativistic response function RLDA ROPM Schrödinger equation second order Sect self-consistent self-energy self-interaction Slater determinant TDDFT term theorem time-dependent total energy wavefunction xc energy xc potential