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Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
N. N. Lathiotakis, S. Sharma, J. K. Dewhurst +3
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and…
Role of Coulomb interaction in the superconducting properties of CaC6 and H under pressure
S. Massidda, F. Bernardini, C. Bersier +10
Superconductivity in intercalated graphite CaC6 and H under extreme pressure, in the framework of superconducting density functional theory, is discussed. A detailed analysis on ho…
Correlation energy of two-dimensional systems: Toward non-empirical and universal modeling
S. Pittalis, E. Rasanen, C. Proetto +1
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accurac…
Magnetic properties of LaOFFeAs
S. Sharma, J. K. Dewhurst, S. Shallcross +6
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping…
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N. N. Lathiotakis, N. Helbig, A. Zacarias +1
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis…
Electronic exchange in quantum rings
E. Rasanen, S. Pittalis, C. R. Proetto +1
Quantum rings can be characterized by a specific radius and ring width. For this rich class of physical systems, an accurate approximation for the exchange-hole potential and thus…