SIESTA (computer program): Difference between revisions

Revision as of 06:48, 13 April 2020

Revision as of 20:10, 14 December 2020

Line 9:

== Features ==

SIESTA has these main characteristics:

* It uses the standard Kohn-Sham selfconsistent [[Density functional theory|density functionafunctional]]<nowiki/>l method in the [[Local-density approximation|local density]] (LDA-LSD) and generalized gradient (GGA) approximations, as well as in a non local functional that includes [[van der Waals interactions]] (VDW-DF).

* It uses norm-conserving [[pseudopotential]]s in their fully nonlocal (Kleinman-Bylander) form.

* It uses [[atomic orbital]]s as a basis set, allowing unlimited multiple-zeta and angular momenta, polarization and off-site orbitals. The radial shape of every orbital is numerical and any shape can be used and provided by the user, with the only condition that it has to be of finite support, i.e., it has to be strictly zero beyond a user-provided distance from the corresponding nucleus. Finite-support basis sets are the key for calculating the Hamiltonian and overlap matrices in O(N) operations.