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The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Robust linear-scaling optimization of compact localized orbitals in density functional theory
Yifei Shi, Jessica Karaguesian, Rustam Z. Khaliullin
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growt…
Low-cost orbital-based linear-scaling \emph{ab initio} molecular dynamics for weakly-interacting systems
Hayden Scheiber, Yifei Shi, Rustam Z. Khaliullin
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuc…