Technical publications related to FHI-aims:
(including the publications that should be referenced to when using certain aspects of FHI-aims)
Central References:
- Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
Ab initio
molecular simulations with numeric atom-centered orbitals
Computer Physics Communications 180, 2175-2196 (2009) . (Open Access download) (preprint download: pdf)
This is the central publication which details the numerical algorithms and physical choices underlying FHI-aims.
When using FHI-aims for any purpose, please cite this reference.
- Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
Efficient O(N) integration for all-electron electronic structure using numerically tabulated basis functions
Journal of Computational Physics 228, 8367-8379 (2009).
(preprint download: pdf)
This paper details the mathematical structure of the three-dimensional integrations performed in FHI-aims, the key to efficient scaling of all grid-based operations in FHI-aims. If this aspect was helpful for your work in a specific way, this is the corresponding reference.
- Xinguo Ren, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alex Tkatchenko, Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler,
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions
New Journal of Physics 14, 053020 (2012). (Preprint download: pdf)
This paper is the central reference that should be cited if any of the above features - Hartree-Fock, hybrid density functionals, RPA, MP2, GW, or methods based on them - in FHI-aims were helpful.
- Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang, Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer,
The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science
The Journal of Physics: Condensed Matter 26, 213201 (2014).
(Also appeared as a Psi-k Scientific Highlight for December, 2013: pdf)
Review of the massively parallel ELPA
eigensolver library including a performance benchmark in FHI-aims. If ELPA and/or the parallel
scaling abilities of FHI-aims were helpful for your work in a specific way, please reference this work.
ELPA is also available as a standalone open-source library. More
information can be found here.
- Sergey Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
Computer Physics Communications 192, 60-69 (2015). DOI:10.1016/j.cpc.2015.02.021.
High accuracy hybrid density-functional theory calculations for very large
systems in materials science are one of the strongest sides of FHI-aims (over 1,000
heavy atoms, all-electron, demonstrated in this paper). Please
reference this paper if you use this functionality.
- William P. Huhn and V. Blum,
One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
Physical Review Materials 1, 033803 (2017). (Preprint download: pdf)
This paper demonstrates the high accuracy of FHI-aims for energy band structures, both scalar
relativistic and spin-orbit coupled. Please reference this paper if you use FHI-aims' spin-orbit coupling.
Basis set accuracy of FHI-aims:
V. Blum et al., Comp. Phys. Commun. 180, 2175-2196 (2009), listed above, is the core reference for basis sets in FHI-aims. In addition, the following publications either broadly assess the quality of FHI-aims' basis sets or demonstrated additional ones.
- Stig Rune Jensen, Santanu Saha, Jose A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker and Luca Frediani
The Elephant in the Room of Density Functional Theory Calculations
Journal of Physical Chemistry Letters 8, 1449-1457 (2017). arXiv:1702.00957 [physics.comp-ph] (2017).
- Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dulak, Olle Eriksson, Jose A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Granäs, E. K. U. Gross, Andris Gulans, Francois Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iusan, Dominik B. Jochym, Francois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Kücükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier,
Reproducibility in density-functional theory calculations of solids
Science 351 (2016), DOI: 10.1126/science.aad3000 .
- Igor Ying Zhang, Xinguo Ren, Patrick Rinke, Volker Blum, and Matthias Scheffler,
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
New Journal of Physics 15, 123033 (2013). (Preprint download: pdf)
The new NAO-VCC-nZ correlation consistent basis sets for (valence-only) RPA, MP2, GW, and other perturbation theories
for light elements are documented here. If you use any of these basis sets, please cite this paper.
As a note, these basis sets are meant to help converge the unoccupied-space sums that occur in perturbation
theory systematically. For "normal" semilocal and hybrid functionals, the standard "tier" basis sets
remain as reliable as ever.
FHI-aims for materials science:
Advanced Exchange and Correlation and Excited States in FHI-aims:
Xinguo Ren et al., New Journal of Physics 14, 053020 (2012) is the core reference for this area, listed above. In addition, the following publications cover specific features:
- Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler, and Volker Blum
Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
New Journal of Physics 17, 093020 (2015).
This paper describes the foundation of highly accurate O(N) scalable hybrid DFT in FHI-aims towards very large systems. Please reference it when making use of this rather powerful functionality. The same approach can be used in conjunction with perturbation theories as well.
- X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler
Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
Phys. Rev. B 88, 035120 (2013). (Preprint download: pdf)
This paper describes rPT2 and its implementation in FHI-aims. It should also be cited if (renormalized) single excitation corrections (rSE) were used.
- F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler,
Self-consistent GW: an all-electron implementation with localized basis functions
Phys. Rev. B 88, 075105 (2013). (Preprint download: pdf)
This paper should be cited for the self-consistent or partially self-consistent GW framework in FHI-aims.
- For a long time, FHI-aims has used and still supports the Monte Carlo integration based "noloco"
scheme to evaluate the Langreth-Lundqvist "van der Waals density functional". The noloco code is
described here:
Dmitrii Nabok, Peter Puschnig, and Claudia Ambrosch-Draxl,
noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique
Computer Physics Communications 182, 1657-1662 (2011).
The noloco code was developed in Claudia Ambrosch-Draxl's group at the University of Leoben, Austria.
We are very grateful to have received early access to this development. The connection to FHI-aims was
programmed and is maintained by Mina Yoon.
Parallel Scalability:
V. Havu et al., Journal of Computational Physics 228, 8367-8379 (2009)
and
A. Marek et al., The Journal of Physics: Condensed Matter 26, 213201 (2014)
are the core reference for this area, listed above. In addition, the following publications cover specific features:
- T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni, L. Krämer, B. Lang, H. Lederer, and P. R. Willems,
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations
Parallel Computing 37, 783-794 (2011).
(preprint download: pdf)
This reference describes the key algorithmic improvements in the ELPA eigensolver library,
which is essential for the (massively) parallel scalability of FHI-aims. If this aspect was helpful for your work in a specific way, please reference this work.
ELPA is also available as a standalone open-source library. More
information can be found here.
ELSI infrastructure and below-cubic scaling for large systems:
- Victor Wen-zhe Yu, Fabiano Corsetti, Alberto Garcia, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Computer Physics Communications 222, 267-285 (2018), DOI: 10.1016/j.cpc.2017.09.007 .
ELSI is a general open-source infrastructure now used in FHI-aims to integrate multiple solvers
for large-scale electronic structure theory (including ELPA and the PEXSI library) transparently
into FHI-aims.
Embedded-cluster calculations with FHI-aims:
- Daniel Berger, Andrew Logsdail, Harald Oberhofer, Matthew Farrow, Richard Catlow, Paul Sherwood,
Alexey Sokol, Volker Blum, and Karsten Reuter,
Embedded-Cluster Calculations in a Numeric Atomic
Orbital Density-Functional Theory Framework
The Journal of Chemical Physics 141, 024105 (2014).
Norm-conserving pseudopotentials can be combined with point charges for
electrostatic embedding, mimicking the presence of an extended system for an
embedded cluster. This functionality works best together with input produced
by the Chemshell environment.
Implicit Solvation Methods in FHI-aims:
- Ringe, S., Oberhofer, H., Hille, C., Matera, S., Reuter, K.,
Calculations using implicit solvation or electrolyte effects (via Poisson-Boltzmann) in FHI-aims
J. Chem. Theory. Comput, 12, 4052-4066 (2016).
- Markus Sinstein, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter and Harald Oberhofer
An efficient implicit solvation method for full potential DFT
Journal of Chemical Theory and Computation 13, 5582-5603 (2017). DOI: 10.1021/acs.jctc.7b00297
Scientific publications that use FHI-aims
New preprints (currently under review)
If you have any FHI-aims related preprints (on condmat or elsewhere, but should be accessible as pdf and submitted to a journal), you are welcome to ask us to list them here.
Preprints of the Theory Department, Fritz Haber Institute Berlin, many of which are related to FHI-aims, can be found by following
this link.
Preprints of the group of Volker Blum, Duke University, also strongly related to FHI-aims, can be found by following
this link.