Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation
Together with Igor Zhang, John Perdew and Matthias Scheffler, we developed a new density-functional that also works for strong correlation.
Our new functional is called ZRPS and is based on the wave-function inspired correlation functional that we recently developed. By solving the Bethe-Goldstone equation (BGE) we can incorporate 2 electron correlations exactly. In ZRPS we screen BGE and combine it with exact exchange, PBE exchange and correlation and the Tkatchenko-Scheffler van der Waals energy. This combination provides an excellent description of weakly and moderately correlated systems and excells in difficult, strongly correlated cases, such as bond-dissociation and reactions that involve multi-reference states. More information can be found here Phys. Rev. Lett. 117, 133002 (2016).
- Published:
- Updated:
Read more news
New life for construction waste wood
In Finland, almost all waste wood from construction ends up being burned, even though it could play a major role in the development of ecological growing media. New research shows that steam-treated waste wood can replace peat as a growing medium and offers promising results in plant germination and root growth.
Aalto Creative Demo Day: Inspiring Pitches and the Future of Creative Industry Incubation
Pre-incubator participants from Aalto Digital Creatives pitched their startup ideas on Marsio Stage. Aalto Digital Creatives will continue as the Aalto Creatives program in 2025.
Twisted multiferroics discovery makes new kinds of topological spintronic devices possible
Research into moiré patterns in two-dimensional van der Waals materials provides a new way to engineer quantum matter that may lead to more energy-efficient memory storage and improved quantum technologies