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SCHOLARLY PUBLICATION ✓ Open Access

Hybrid functionals applied to extended systems

Martijn Marsman, Joachim A. Paier, Alessandro Stroppa, Georg Kresse

📄 Abstract

We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree-Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree-Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.

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