52 citations · 132 across the 7 of their papers we have counts for
3 papers · 1 filter
Grad DFT: a software library for machine learning enhanced density functional theory
Pablo A. M. Casares, Jack S. Baker, Matija Medvidovic +2
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it s…
Unlocking the Structural Mystery of Vaterite CaCO3
Xingyuan San, Junwei Hu, Mingyi Chen +7
Calcium carbonate (CaCO3), the most abundant biogenic mineral on earth, plays a crucial role in various fields. Of the four polymorphs, calcite, aragonite, vaterite, and amorphous…
Quantum simulation of battery materials using ionic pseudopotentials
Modjtaba Shokrian Zini, Alain Delgado, Roberto dos Reis +4
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons ex…