<scp>LOBSTER</scp> : Local orbital projections, atomic charges, and chemical‐bonding analysis from <scp>projector‐augmented‐wave‐based</scp> density‐functional theory

Nelson, Ryky; Ertural, Christina; George, Janine; L. Deringer, Volker; Hautier, Geoffroy; Dronskowski, Richard

doi:10.1002/jcc.26353

Public

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Published in Journal of Computational Chemistry • Jun 12, 2020

Authors:

Ryky Nelson

Christina Ertural

Janine George

Abstract

We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave ...

Subject

Atomic orbital

Density functional theory

Projector

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