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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…
physics.chem-ph2024
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej AntalÃk, Andrea Levy, Sonata KvedaraviÄiÅ«tÄ +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…