A primer in density functional theory by Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques

By Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques

Density useful idea (DFT) is by way of now a well-established process for tackling the quantum mechanics of many-body structures. initially utilized tocompute houses of atoms and straightforward molecules, DFT has quick develop into a piece horse for extra complicated functions within the chemical and fabrics sciences. the current set of lectures, spanning the total diversity from easy ideas to relativistic and time-dependent extensions of the idea, is the precise advent for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and such a lot complicated ideas during this box.

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The adiabatic connection between non-interacting and interacting uniform-density ground states could be destroyed by any tendency of the density to clump. A fictitious attractive interaction between electrons would yield such a tendency. Even in the absence of attractive interactions, clumping appears in the very-low-density electron gas as a charge density wave or Wigner crystallization [56,59]. Then there is probably no external potential which will hold the interacting system in a uniform-density ground state, but one can still find the energy of the uniform state by imposing density uniformity as a constraint on a trial interacting wavefunction.

A. D. Becke, J. Chem. Phys. 104, 1040 (1996). E. I. Proynov, S. Sirois, and D. R. Salahub, Int. J. Quantum Chem. 64, 427 (1997). T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998). M. Filatov and W. Thiel, Phys. Rev. A 57, 189 (1998). J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin, in Electron Correlations and Materials Properties, edited by A. Gonis and N. Kioussis (Plenum, New York, 1999). J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999); ibid.

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