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.
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:
- 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.
- 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.
- 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.
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).
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.