<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

Shared by NobleBlocks on Jun 12, 2020 • 12:00 AM UTC

Authors:

Ryky Nelson

Christina Ertural

Janine George

Abstract

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‐augmen...

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