544 citations · 702 across the 6 of their papers we have counts for
7 papers
SIESTA-QCOMP: Bridging Classical and Quantum Computing for Strongly Correlated Systems
Yann Pouillon, Federico Marchesin, Ivano Tavernelli +1
Density Functional Theory (DFT) is the established workhorse of computational materials science, yet it faces fundamental challenges with strongly correlated electrons, such as in…
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
Polar Express: Rapid Functionalization of Single-Walled Carbon Nanotubes in High Dipole Moment Media
Dominik Just, Ryszard Siedlecki, Maciej Krzywiecki +5
Fluorescent semiconducting single-walled carbon nanotubes (SWCNTs) hold considerable promise for photonics. Furthermore, the optical characteristics of the material can be signific…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
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…
The PSML format and library for norm-conserving pseudopotential data curation and interoperability
Alberto García, Matthieu Verstraete, Yann Pouillon +1
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data…
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren +3
We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementa…