6 papers
A novel method of self interaction corrections in density functional calculations
Urban Lundin, Olle Eriksson
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative…
Theory of Strongly Correlated Electron Systems. III. Including Correlation Effects into Electronic Structure Calculations
U. Lundin, I. Sandalov, O. Eriksson
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide syste…
Theory of Strongly Correlated Electron Systems. II.Intersite Coulomb Interaction and the Approximation of Renormalized Fermions in Total Energy Calculations
I. Sandalov, U. Lundin, O. Eriksson
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarizatio…
Theory of strongly correlated f and d-electron systems. I. Exact Hamiltonian, Hubbard-Anderson models and perturbation theory near atomic limit within non-orthogonal basis set
Igor Sandalov, Borje Johansson, Olle Eriksson
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in…
Full-Potential LMTO: Total Energy and Force Calculations
John M Wills, Olle Eriksson, Mebarek Alouani +1
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method…
Spin-orbit coupling in the actinide elements: a critical evaluation of theoretical equilibrium volumes
J. M. Wills, P. H. Andersson, L. Nordstrom +2
In a recent paper by Jones et al., it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMT…