Journal of Computational Chemistry· 2016Q1
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
- 3,550citations
- Q1SCImago
- 2016year
Short summary
LOBSTER is a new software tool that analyzes chemical bonding from plane-wave based density-functional theory (DFT) calculations, offering enhanced functionality over previous methods.
AI-generated from the title and abstract; the full text is not read.
Key points
- LOBSTER analyzes chemical bonding from plane-wave DFT output.
- It calculates pDOS, pCOHP curves, and the new BWDF.
- The tool offers improved functionality over previous analytic projection routines.
- LOBSTER is available free for non-commercial research.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Journal of Computational Chemistry, 2016 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy