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mfherbst authored Oct 7, 2022
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19 changes: 15 additions & 4 deletions CITATION.bib
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% Extended abstract describing DFTK along with a short summary of its features
@article{DFTKjcon,
author = {Michael F. Herbst and Antoine Levitt and Eric Cancès},
author = {Herbst, Michael F. and Levitt, Antoine and Cancès, Eric},
doi = {10.21105/jcon.00069},
journal = {Proc. JuliaCon Conf.},
title = {DFTK: A Julian approach for simulating electrons in solids},
Expand All @@ -9,13 +9,24 @@ @article{DFTKjcon
year = {2021},
}

% Paper describing the energy cutoff smearing method `BlowupCHV`
@unpublished{BlowupCHV,
author = {Cancès, Eric and Hassan, Muhammad and Vidal, Laurent Vidal},
title = {Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials},
year = {Submitted},
note = {https://hal.archives-ouvertes.fr/hal-03794000/},
}

% Paper describing the adaptive damping strategy implemented by
% the scf_potential_mixing_adaptive function
@unpublished{AdaptiveDamping,
@article{AdaptiveDamping,
author = {Herbst, Michael F. and Levitt, Antoine},
doi = {10.1016/j.jcp.2022.111127},
journal = {Journal of Computational Physics},
title = {A robust and efficient line search for self-consistent field iterations},
year = {submitted},
note = {arXiv:2109.14018},
volume = {459},
pages = {111127},
year = {2022},
}

% Paper describing the HybridMixing, DielectricMixing and LdosMixing SCF preconditioners
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23 changes: 22 additions & 1 deletion docs/src/publications.md
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Expand Up @@ -20,9 +20,14 @@ The current DFTK reference paper to cite is

Additionally the following publications describe DFTK or one of its algorithms:

- E. Cancès, M. Hassan and L. Vidal.
[*Modified-Operator Method for the Calculation of Band Diagrams of Crystalline Materials.*](https://hal.archives-ouvertes.fr/hal-03794000))
(Submitted).
[hal-03794000](https://hal.archives-ouvertes.fr/hal-03794000).

- M. F. Herbst and A. Levitt.
[*A robust and efficient line search for self-consistent field iterations*](https://arxiv.org/abs/2109.14018)
(Submitted).
Journal of Computational Physics, **459**, 111127 (2022).
[ArXiv:2109.14018](https://arxiv.org/abs/2109.14018).
([Supplementary material and computational scripts](https://github.com/mfherbst/supporting-adaptive-damping/)).

Expand All @@ -41,12 +46,28 @@ Additionally the following publications describe DFTK or one of its algorithms:
The following publications report research employing DFTK as a core component.
Feel free to drop us a line if you want your work to be added here.

- J. Cazalis.
[*Dirac cones for a mean-field model of graphene*](https://arxiv.org/abs/2207.09893)
(Submitted).
[ArXiv:2207.09893](https://arxiv.org/abs/2207.09893).
([Computational script](https://github.com/JuliaMolSim/DFTK.jl/blob/f7fcc31c79436b2582ac1604d4ed8ac51a6fd3c8/examples/publications/2022_cazalis.jl)).

- E. Cancès, L. Garrigue, D. Gontier.
[*A simple derivation of moiré-scale continuous models for twisted bilayer graphene*](https://arxiv.org/abs/2206.05685)
(Submitted).
[ArXiv:2206.05685](https://arxiv.org/abs/2206.05685).

- E. Cancès, G. Dusson, G. Kemlin and A. Levitt.
[*Practical error bounds for properties in plane-wave electronic structure calculations*](https://arxiv.org/abs/2111.01470)
(Submitted).
[ArXiv:2111.01470](https://arxiv.org/abs/2111.01470).
([Supplementary material and computational scripts](https://github.com/gkemlin/paper-forces-estimator)).

- G. Dusson, I. Sigal and B. Stamm.
[*Analysis of the Feshbach-Schur method for the Fourier spectral discretizations of Schrödinger operators*](http://dx.doi.org/10.1090/mcom/3774)
Mathematics of Computation, **?**, ?? (2022).
[ArXiv:2008.10871](https://arxiv.org/abs/2008.10871).

- E. Cancès, G. Kemlin and A. Levitt.
[*Convergence analysis of direct minimization and self-consistent iterations*](https://doi.org/10.1137/20M1332864)
SIAM Journal on Matrix Analysis and Applications, **42**, 243 (2021).
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2 changes: 1 addition & 1 deletion examples/publications/2022_cazalis.jl
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# Model of graphene confined to 2 spatial dimensions studied
# in the paper by Cazalis (arxiv, 2022, TODO add ref)
# in the paper by Cazalis (arxiv, 2022, https://arxiv.org/abs/2207.09893)
# The pure 3D Coulomb 1/|x| interaction is used, without pseudopotential.

using DFTK
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2 changes: 1 addition & 1 deletion src/terms/kinetic.jl
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Expand Up @@ -54,7 +54,7 @@ struct BlowupIdentity end


"""
Blow-up function as proposed in [REF paper Cancès, Hassan, Vidal to be submitted]
Blow-up function as proposed in https://hal.archives-ouvertes.fr/hal-03794000
The blow-up order of the function is fixed to ensure C^2 regularity of the energies bands
away from crossings and Lipschitz continuity at crossings.
"""
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