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20222026
most citedChemical bonding in large systems using projected population analysis from real-space density functional theory calculations

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physics.comp-ph2024

Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method

Kartick Ramakrishnan, Sambit Das, Phani Motamarri

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite…