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LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

preprint
submitted on 24.03.2020 and posted on 25.03.2020 by Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski
We present an update on recently developed methodology and functionality in the computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) densityfunctional theory (DFT) computations [J. Comput. Chem. 2013, 34, 2557], reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account time reversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOS), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations, and the recently introduced 𝒌-dependent COHP. The software is offered free-of-charge for non-commercial research.

Funding

J.G. received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie SkƂodowska-Curie grant agreement No 837910.

History

Email Address of Submitting Author

janine.george@uclouvain.be

Institution

Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain

Country

Belgium

ORCID For Submitting Author

0000-0001-8907-0336

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

This is the first version of the preprint.

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