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. |
From inside the book
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... Derivative Discontinuity 1.5 Uniform Electron Gas ... 1.5.1 Kinetic Energy 1.5.2 Exchange Energy 1.5.3 Correlation Energy . 1.5.4 Linear Response 1.5.5 Clumping and Adiabatic Connection 1.6 Local , Semi - local and Non - local ...
... Derivative Discontinuity 1.5 Uniform Electron Gas ... 1.5.1 Kinetic Energy 1.5.2 Exchange Energy 1.5.3 Correlation Energy . 1.5.4 Linear Response 1.5.5 Clumping and Adiabatic Connection 1.6 Local , Semi - local and Non - local ...
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... Functional Derivative 2.2.2 Total Energy Minimization 2.2.3 Invariance of the Density 2.2.4 Exact Relations Related to OPM 2.2.5 Krieger - Li - Iafrate Approximation 2.3 Exchange - Only Results .. 2.3.1 Accuracy of the KLI Approximation ...
... Functional Derivative 2.2.2 Total Energy Minimization 2.2.3 Invariance of the Density 2.2.4 Exact Relations Related to OPM 2.2.5 Krieger - Li - Iafrate Approximation 2.3 Exchange - Only Results .. 2.3.1 Accuracy of the KLI Approximation ...
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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 d³r density functional theory E. K. U. Gross eigenvalue electron density electron gas electrostatic evaluation exact Ex exact exchange Exc[n exchange and correlation exchange energy exchange potential exchange-correlation excitation energies external potential four-current functional derivative GoWo gradient expansion Green's function ground-state energy Hamiltonian Hartree Hartree-Fock highest occupied 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 obtained OPM equation orbital-dependent particle perturbation theory Phys plane-wave pseudo-potential quantum R. W. Godby relativistic response function RLDA ROPM Schrödinger equation Sect self-consistent self-energy self-interaction Slater determinant Sn(r spin Table TDDFT term theorem time-dependent total energy wavefunction xc energy xc potential