Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.
Title resolution pending
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 1
citation-polarity summary
years
2026 2roles
background 1polarities
background 1representative citing papers
Extending occupancy extrapolation to a quasiparticle Hamiltonian in DFT yields excited-state energies comparable to the Bethe-Salpeter equation for valence singlets and charge-transfer states and superior for triplets and Rydberg states.
citing papers explorer
-
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Hybrid functionals such as HSE06 can now be used in SIESTA for large systems, yielding band gaps that match G0W0 and experiment better than PBE while remaining computationally tractable.
-
Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
Extending occupancy extrapolation to a quasiparticle Hamiltonian in DFT yields excited-state energies comparable to the Bethe-Salpeter equation for valence singlets and charge-transfer states and superior for triplets and Rydberg states.