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High-order Density-matrix Perturbation Theory by Lazzeri, Michele; Mauri, Francesco is a scholarly article available to read on EtoBox.

What is High-order Density-matrix Perturbation Theory about?

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the Kohn-Sham wavefunctions. It has the following advantages: (i) it allows a simple derivation for the expression for the high order derivatives of the density matrix; (ii) in extended insulators, the treatment of uniform-electric-field perturbations and of the polarization derivatives is straightforward.

Author

Lazzeri, Michele; Mauri, Francesco

Published

2003

Language

EN