Publications by authors named "Hong-Zhou Song"
J Chem Phys
February 2023
Article Synopsis
- - The study examines how different methods of calculating the effective Coulomb interaction strength, U, affect strongly correlated materials, specifically using lanthanide metals as a case study.
- - Results show that U values vary significantly across different lanthanide metals, demonstrating a stable average around 6.0 eV, with variations resulting from orbital localization and screening effects depending on the approach used (LSCC, LR, cRPA).
- - The performance of these methods is further influenced by the choice of starting point in calculations, such as using the Perdew-Burke-Ernzerhof (PBE) functional, highlighting the complexity of accurately simulating correlation strength in materials.
