Theory of strongly correlated electron systems. II. Including correlation effects into electronic structure calculations

• Published in: International journal of quantum chemistry Vol. 102; no. 6; pp. 1046 - 1055
• Main Authors: Lundin, U., Sandalov, I., Eriksson, O.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 2005
• Subjects: band structure calculations; Chemistry; Condensed matter physics; density functional theory; Fysik; ground-state properties; Kemi; Kondenserade materiens fysik; Kvantkemi; lanthanides; NATURAL SCIENCES; NATURVETENSKAP; Physics; Quantum chemistry; strongly correlated electrons; Teoretisk kemi; Theoretical chemistry
• ISSN: 0020-7608; 1097-461X; 1097-461X
• DOI: 10.1002/qua.20211

We have previously shown that a division of the f‐shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self‐interaction correction and LDA + U, the f‐(non‐f)‐mixing interaction is decreased by spectral weights of the many‐body states of the f‐ion. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005