most citedImplementation of the hybrid exchange-correlation functionals in the SIESTA code

3 citations · 3 across the 1 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2026★ 3 cited

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…

cond-mat.mtrl-sci2025

Strain dependence of the Bloch domain component in 180 domains in bulk PbTiO from first-principles

Stephen Chege, Louis Bastogne, Fernando Gómez-Ortiz +4

We investigate the emergence of Bloch-type polarization components in 180 ferroelectric domain walls in bulk PbTiO under varying mechanical boundary conditions, using…