upward

Pseudopotentials

Vanderbilt Ultra-Soft Pseudopotential Site

NNIN/C Pseudopotential Virtual Vault (2012)

Stuttgart/Cologne energy-consistent pseudopotentials (2014) – SDD

Technical note by ORCA


M Dolg, X Cao, Relativistic Pseudopotentials: Their Development and Scope of Applications, CR 112, 403 (2012)

P Schwerdtfeger, The Pseudopotential Approximation in Electronic Structure Theory, ChemPhysChem 12, 3143 (2011)

J R Chelikowsky, The pseudopotential-density functional method applied to nanostructures, JPD 33, R33 (2000)

G Kresse, D Joubert, From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method, PRB 59, 1758 (1999) – PAW


P Pulay, S Saebo, M Malagoli, J Baker, Accuracy and Efficiency of Atomic Basis Set Methods Versus Plane Wave Calculations with Ultrasoft Pseudopotentials for DNA Base Molecules, JCC 26, 599 (2005)