[Q-e-developers] [Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density

[Buongiorno Nardelli, Marco]

Ciao Lorenzo,
actually, there is such an automatic solution to your problem, without invoking Wannier functions. In the past two years we have introduced a procedure based on the direct projection of the DFT wavefunctions onto the pseudoatomic orbitals of the pseudopotentials that allows to generate an exact local representation of the Hamiltonian that can be used for many purposes, including interpolation on ultra-fine k-meshes.
The procedure is coded in the WanT package and it will also be released soon as a module of AFLOWπ, a medium-throughput framework developed by Marco Fornari’s group within the AFLOW.org<http://aflow.org> consortium.
As for the papers:
Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo and Marco Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88,165127 (2013).
Luis A. Agapito, Sohrab Ismail-Beigi, Stefano Curtarolo, Marco Fornari and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal Basis Sets, Phys. Rev. B93, 035104 (2016) also at https://arxiv.org/abs/1509.02558
Luis A. Agapito, Marco Fornari, Davide Ceresoli, Andrea Ferretti, Stefano Curtarolo and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys. Rev. B 93, 125137 (2016) also at https://arxiv.org/abs/1601.02657
Pino D'Amico, Luis A. Agapito, Alessandra Catellani, Alice Ruini, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli, Arrigo Calzolari, Accurate ab initio tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles, arXiv https://arxiv.org/abs/1608.05685
Hope this helps,
marco


PS this technique is also the foundation for the ACBN0 functional that we have developed:
Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli, Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery, Phys. Rev. X 5, 011006 (2015)

Marco Buongiorno Nardelli, PhD
University Distinguished Research Professor
Physics, Chemistry and iARTA, Initiative for Advanced Research in Technology and the Arts
University of North Texas
http://ermes.unt.edu
http://www.materialssoundmusic.com
















On Sep 30, 2016, at 4:34 AM, Nicola Marzari <nicola.marzari at epfl.ch<mailto:nicola.marzari at epfl.ch>> wrote:

On 30/09/2016 08:11, Lorenzo Paulatto wrote:
On Thursday, 29 September 2016 22:45:19 CEST Paolo Giannozzi wrote:
2. interpolate wavefunctions to a denser grid of k-points, adding the
missing bands if needed.

Do you have any idea about how this could be done? We've had a little
brainstorm with Paolo Umari and Jonathan Yates a few weeks ago, about how to
do this with Wannnier functions, and it turns out that it is actually really
difficult!

cheers


Hi Lorenzo,

well, I guess really difficult you mean to make it automatic, correct?
Automatic wannierization/disentanglement without any human intervention
is a bit tricky, but in part is also due to the fact that we never put
a serious effort in it. A few other groups are working on this, including
Steve Louie in Berkeley, Eric Cances in Paris, and Stefano Curtarolo in
Duke.

Also, what about k dot p? Sandro Scandolo has a PRB from ~10-15 years ago
on something similar.

nicola


--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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