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Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Colonna1*, Ngoc Linh Nguyen1, Andrea Ferretti2, Nicola Marzari1

1 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy

* Corresponding authors emails: nicola.colonna@psi.ch
DOI10.24435/materialscloud:2020.0004/v1 [version v1]

Publication date: Jan 09, 2020

How to cite this record

Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti, Nicola Marzari, Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set, Materials Cloud Archive 2020.0004/v1 (2020), https://doi.org/10.24435/materialscloud:2020.0004/v1


Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We analyze the performance of different KC functionals on a large and standardized set of 100 molecules, the GW100 test set, comparing vertical ionization potentials (taken as opposite of the orbital energies) to those obtained from accurate quantum chemistry methods, and to experimental results. We find excellent agreement, with a mean absolute error of 0.20 eV for the KIPZ functional on the first ionization potential, which is state-of-the-art for both density functional theory (DFT)-based calculations and many-body perturbation theory. We highlight similarities and differences between KC functionals and other electronic-structure approaches, such as dielectric-dependent hybrid functionals and Green’s function methods, both from a theoretical and from a practical point of view, arguing that KC potentials can be considered as local and orbital-dependent approximations to the electronic self-energy, already including approximate vertex corrections.

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File name Size Description
989 Bytes Description of the files and data inside dataset_for_JCTC-15-1905-2019.tar.gz file
56.7 MiB The raw data of the Ionization potentials for the entire set of molecules and the input and output files of all the theoretical calculations are included in the .tar.gz file.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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SNSF MARVEL EPFL Koopmans-compliant functionals GW100 orbital density dependent functional self-interaction correction

Version history:

2020.0004/v1 (version v1) [This version] Jan 09, 2020 DOI10.24435/materialscloud:2020.0004/v1