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20122025
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

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physics.chem-ph2021

Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-Iterative Orbital Localization Scheme for the Occupied Space

Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio

We extend the selected columns of the density matrix (SCDM) methodology [J. Chem. Theory Comput. 2015, 11, 1463--1469]---a non-iterative procedure for generating localized occupied…