Strong correlations and dispersion interactions with non-orthogonal local orbitals
DIPC Seminars
- Speaker
-
Arash Mostofi, Imperial College London, UK (host: Ivo Souza, CFM)
- When
-
2012/07/13
14:00 - Place
- Donostia International Physics Center (DIPC).Paseo Manuel de Lardizabal, 4 (nearby the Facultad de Quimica), Donostia
- Add to calendar
-
iCal
Strong correlations and dispersion interactions with non-orthogonal local
orbitals
In this talk I will focus on two strands of work. First, I will describe the
underlying methodology behind a linear-scaling implementation of DFT+U within
the ONETEP code[1]. A unique feature is that the Hubbard projectors can be
non-orthogonal and are determined self-consistently during the optimisation
procedure, rather than being chosen arbitrarily a priori[2]. I will show some
results for a prototypical dilute magnetic semiconductor (Ga,Mn)As in the very
dilute (0.1%) doping limit. Second, I will describe a very simple approach
based on orthogonal Wannier functions for including dispersion interactions in
DFT non-self-consistently[3,4] and explain the problems associated with
applying it within a framework of non-orthogonal generalised Wannier functions
(NGWFs), such as those used in most linear-scaling DFT codes. Finally, I will
briefly discuss and show recent results of our implementation of a van der
Waals DFT density functional[5] based on the approach of Soler[6].
[1] NDM Hine, PD Haynes, AA Mostofi, C-K Skylaris & MC Payne, Comput. Phys.
Commun., 180, 1041 (2009)
[2] DD O’Regan, NDM Hine, MC Payne & AA Mostofi, PRB 82, 081102(R) (2010);
DD O’Regan, MC Payne & AA Mostofi, PRB 83, 245124 (2011); PRB 85, 085107
(2012)
[3] PL Silvestrelli, PRL 100, 053002 (2008); JPC A 113, 5224, (2009)
[4] L Andrinopoulos, NDM Hine & AA Mostofi, JCP 135, 154105 (2011)
[5] M Dion et al, PRL 92, 246401 (2004); Lee et al, PRB 82, 081101 (2010)
[6] G Roman-Perez, JM Soler, PRL 103, 096102 (2009)
\-----------