Toward GW Calculations on Thousands of Atoms
Wilhelm J, Golze D, Talirz L, Hutter J, Pignedoli CA (2018)
Publication Type: Journal article
Publication year: 2018
Journal
Book Volume: 9
Pages Range: 306-312
Journal Issue: 2
DOI: 10.1021/acs.jpclett.7b02740
Abstract
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is O(N4) in the system size N, which prohibits its application to many systems of interest. We present a full-frequency GW algorithm in a Gaussian-type basis, whose computational cost scales with N2 to N3. The implementation is optimized for massively parallel execution on state-of-the-art supercomputers and is suitable for nanostructures and molecules in the gas, liquid or condensed phase, using either pseudopotentials or all electrons. We validate the accuracy of the algorithm on the GW100 molecular test set, finding mean absolute deviations of 35 meV for ionization potentials and 27 meV for electron affinities. Furthermore, we study the length-dependence of quasiparticle energies in armchair graphene nanoribbons of up to 1734 atoms in size, and compute the local density of states across a nanoscale heterojunction.
Involved external institutions
University of Zurich / Universität Zürich (UZH)
Switzerland (CH)
Aalto University Espoo
Finland (FI)
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland (CH)
Eidgenössische Materialprüfungs- und Forschungsanstalt (Empa) / Swiss Federal Laboratories for Materials Science & Technology
Switzerland (CH)
Switzerland (CH)
Aalto University Espoo
Finland (FI)
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland (CH)
Eidgenössische Materialprüfungs- und Forschungsanstalt (Empa) / Swiss Federal Laboratories for Materials Science & Technology
Switzerland (CH)
How to cite
APA:
Wilhelm, J., Golze, D., Talirz, L., Hutter, J., & Pignedoli, C.A. (2018). Toward GW Calculations on Thousands of Atoms. Journal of Physical Chemistry Letters, 9(2), 306-312. https://doi.org/10.1021/acs.jpclett.7b02740
MLA:
Wilhelm, Jan, et al. "Toward GW Calculations on Thousands of Atoms." Journal of Physical Chemistry Letters 9.2 (2018): 306-312.
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