A solid state theory of magnetic resonance GIPAW
(Gauge including projector augmented waves)
 
ENC 2007 Tutorial Lecture Slides
 
Pickard & Mauri,
"All-electron magnetic response with pseudopotentials: NMR chemical shifts",
Phys. Rev. B, 63, 245101 (2001)
Yates, Pickard & Mauri,
“Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials”
Phys. Rev. B, 76, 024401 (2007)
GIPAW is a DFT based method to calculate magnetic resonance properties, exploiting the full translational symmetry of crystals. The use of pseudopotentials and plane waves provides an excellent balance of speed and accuracy.
Pickard & Mauri,
"First-Principles Theory of the EPR g-Tensor in Solids: Defects in Quartz”,
Phys. Rev. Lett., 88, 086403 (2002)
 
Marketed by:
accelrys
as NMR-CASTEP
No clusters!