High-order density-matrix perturbation theory

Abstract

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.

4 pages

References in corpus (6)

• Phonons and related properties of extended systems from density-functional perturbation theory
• All-electron magnetic response with pseudopotentials: NMR chemical shifts
• First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2
• Ab-initio theory of NMR chemical shifts in solids and liquids
• Berry-phase treatment of the homogeneous electric field perturbation in insulators
• Real-space approach to calculation of electric polarization and dielectric constants

Cited by in corpus (5)

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• Density-operator theory of orbital magnetic susceptibility in periodic insulators
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• Notes on density matrix perturbation theory