205 citations · 1.1k across the 16 of their papers we have counts for
Showing 2019Show all
2 papers · 1 filter
physics.comp-ph2019★ 44 cited
GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions
William Huhn, Björn Lange, Victor Wen-zhe Yu +2
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space in…
physics.comp-ph2019★ 55 cited
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…