1.9k citations · 3.6k across the 27 of their papers we have counts for
4 papers · 1 filter
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
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…
Performance analysis of electronic structure codes on HPC systems: A case study of SIESTA
Fabiano Corsetti
We report on scaling and timing tests of the SIESTA electronic structure code for ab initio molecular dynamics simulations using density-functional theory. The tests are performed…
The orbital minimization method for electronic structure calculations with finite-range atomic basis sets
Fabiano Corsetti
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogona…