The key features in ASAP 2025.1 are the exclusive, early access to Hybrid Functionals within SIESTA preview 5.5 and the integration of full support for Spin-Orbit Coupling (SOC) calculations using the Quantum Espresso engine.

  • Hybrid Functionals: A preview version of SIESTA, including the recent implementation of hybrid exchange-correlation functionals, specifically HSE06 and PBE0. These are crucial for the accurate calculation of band gaps in semiconductors and insulators, correcting the known underestimation by standard functionals. Improved description of oxides and systems with localized electrons
  • Full SOC Support: Full support for Spin-Orbit Coupling (SOC) calculations within the Quantum Espresso (QE) engine.