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LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.
- Source :
-
Journal of Computational Chemistry . Apr2016, Vol. 37 Issue 11, p1030-1035. 7p. - Publication Year :
- 2016
-
Abstract
- The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom-projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond-weighted distribution function (BWDF). The software is offered free-of-charge for non-commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 37
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 113970482
- Full Text :
- https://doi.org/10.1002/jcc.24300