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LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
Stefan Maintz1, Volker L Deringer1, Andrei L Tchougréeff1,2,3
1Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056, Aachen, Germany.
LOBSTER is a free software for chemical-bonding analysis using density-functional theory (DFT) output. It provides advanced tools for solid-state and materials chemistry simulations.
Area of Science:
- Computational Chemistry
- Materials Science
- Solid-State Physics
Background:
- The LOBSTER program facilitates chemical-bonding analysis from periodic plane-wave (PAW) density-functional theory (DFT) calculations.
- It builds upon established analytic projection routines for enhanced functionality in first-principles simulations.
Discussion:
- LOBSTER computes key metrics such as atom-projected densities of states (pDOS) and projected crystal orbital Hamilton population (pCOHP) curves.
- The software also introduces the novel bond-weighted distribution function (BWDF) for detailed bonding insights.
Key Insights:
- Enables comprehensive analysis of chemical bonding in materials.
- Provides essential data for understanding electronic structure and material properties.
- Offers advanced visualization and analysis tools for DFT outputs.
Outlook:
- Facilitates further research in solid-state and materials chemistry.
- Supports the development of new materials with tailored properties.
- Promotes open-access scientific tools for the research community.
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