DOI: 10.1039/d6cp02182d ISSN: 1463-9076
Four-component relativistic density functional theory: grid requirements and small-component contributions
Jonathan Swift Bersson, Mikael Kovtun, Xiaosong LiWe present a new implementation of four-component relativistic density functional theory within the Dirac–Kohn–Sham framework using a Pauli quaternion representation of the density matrix.