Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

• An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accurate polarizability calculations, i.e., derivative discontinuities and the potential step structure. The possibility of a future generalization of the methods into a complete semi-local exchange-correlation functional is discussed.

Nyckelord

TECHNOLOGY

TEKNIKVETENSKAP

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)