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Cover Image, Volume 37, Issue 11
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24353
Subject(s) - cover (algebra) , population , citation , basis (linear algebra) , projection (relational algebra) , computer science , library science , algorithm , geometry , mathematics , engineering , mechanical engineering , demography , sociology
On page 1030 (DOI: 10.1002/jcc.24300 ), the Software News and Update from Richard Dronskowski and co‐workers features LOBSTER (Local‐Orbital Basis Suite Towards Electronic‐Structure Reconstruction), a tool to extract chemical‐bonding information from plane‐wave based DFT. LOBSTER processes the output of periodic density‐functional simulations, performs projection onto a local, auxiliary basis set, and so gives the user easy access to chemical‐bonding indicators such as projected densities‐of‐states and crystal orbital Hamilton population curves. LOBSTER is used in diverse fields, from solid‐state chemistry to surfaces and nanoscale materials, and is freely available for any non‐commercial research.