205 citations · 1.1k across the 16 of their papers we have counts for
5 papers · 1 filter
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…
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…
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Raul Laasner, William Huhn, Johannes Colell +4
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativisti…
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen, Santanu Saha, José A. Flores-Livas +4
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with…