435 citations · 630 across the 3 of their papers we have counts for
3 papers
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…
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…
Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
Nick Papior, Nicolás Lorente, Thomas Frederiksen +2
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NE…