3 papers
physics.chem-ph2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
physics.chem-ph2020
Direct unconstrained variable-metric localization of one-electron orbitals
Ziling Luo, Rustam Z. Khaliullin
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In o…
physics.comp-ph2018
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…