The DOI matches its Crossref record; 7 of the 7 references it cites were found in a registry or an index.
LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory
Open accessAbstract
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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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Projector augmented-wave method
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Self-citationA fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Advanced capabilities for materials modelling with Q uantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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Niu, H., Zhang, Z., Wang, X., Wan, X., Shao, C., & Guo, Y. (2021) · Advanced Functional Materials · doi:10.1002/adfm.202008533 · Cited by 538
Wu, Z., Li, R., Zhang, S., lv, L., Deng, T., Zhang, H., Zhang, R., Liu, J., Ding, S., Fan, L., et al. (2023) · Chem · doi:10.1016/j.chempr.2022.10.027 · Cited by 282
Highly selective urea electrooxidation coupled with efficient hydrogen evolution
Zhan, G., Hu, L., Li, H., Dai, J., Zhao, L., Zheng, Q., Zou, X., Shi, Y., Wang, J., Hou, W., et al. (2024) · Nature Communications · doi:10.1038/s41467-024-50343-8 · Cited by 180
Metadata
- Authors
- Nelson, R., Ertural, C., George, J., Deringer, V. L., Hautier, G., & Dronskowski, R.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2020-06-12
- Volume
- 41
- Issue
- 21
- Pages
- 1931-1940
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W3034412283
- Cited by
- 1,592
- References
- 7
- FWCI
- 49.11
- Type
- journal article
- Language
- en
- Open access
- green
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- Nelson, R., Ertural, C., George, J., Deringer, V. L., Hautier, G., & Dronskowski, R. (2020). LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.26353
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