LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory

Journal of Computational Chemistry
Ryky NelsonRichard Dronskowski

Abstract

We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., 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 (DOSs), 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.

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Citations

Jan 23, 2021·Physical Chemistry Chemical Physics : PCCP·Jessica Jein WhiteYun Wang
Dec 10, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Prashant SinghAftab Alam
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Martin Brehm, Martin Thomas
Apr 25, 2021·Proceedings of the National Academy of Sciences of the United States of America·Maxime MarkovGeoffroy Hautier
May 2, 2021·Proceedings of the National Academy of Sciences of the United States of America·Lewis J ConwayAndreas Hermann
May 23, 2021·Science Advances·Jingxuan DingOlivier Delaire
May 29, 2021·Physical Review Letters·Jacques K DesmaraisJohn S Tse
Jul 30, 2021·Advanced Materials·Jan HempelmannRichard Dronskowski
Jul 7, 2021·Journal of the American Chemical Society·Susumu FujiiHiroshi Kageyama
Aug 7, 2021·Journal of Materials Chemistry. C, Materials for Optical and Electronic Devices·Veronica F MichelNicola A Spaldin
Sep 28, 2021·Physical Chemistry Chemical Physics : PCCP·Heng ZhangGilles Frapper
Nov 11, 2021·Physical Chemistry Chemical Physics : PCCP·Huaquan HuangWeidong Zhu
Dec 23, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Shaoyu LuChuanyong Jing
Jan 11, 2022·Angewandte Chemie·Jan HempelmannRichard Dronskowski
Feb 5, 2022·Physical Chemistry Chemical Physics : PCCP·Muhammad Haris MahyuddinHermawan Kresno Dipojono

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