LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
By Stefan Maintz, Volker L. Deringer, A. Tchougréeff, Richard Dronskowski. Journal of Computational Chemistry, 2016
2,924 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/d1954fea4ae12c68c057d163e862b909619e84b4
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Citations in the corpus
- The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds (2018, background): “de free of charge and compatible with a growing list of quantum-mechanical programs (VASP [32–36], ABINIT [37–40], Quantum ESPRESSO [41,42]) to extract the information regarding the nature of bonding from the electronic-structure computations [22,23,43,44].”