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LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
Author(s) -
Maintz Stefan,
Deringer Volker L.,
Tchougréeff Andrei L.,
Dronskowski Richard
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24300
Subject(s) - density functional theory , wave function , chemical bond , plane wave , projection (relational algebra) , computational chemistry , plane (geometry) , charge density , range (aeronautics) , bond length , atom (system on chip) , population , statistical physics , chemistry , computer science , crystal structure , physics , materials science , algorithm , atomic physics , crystallography , mathematics , quantum mechanics , geometry , demography , sociology , embedded system , composite material
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.