Atoms exchange-correlation energies

Atoms Exchange-Correlation energy Total energy ... 

We have used the basis set of the Linear-Muffin-Tin-Orbital (LMTO) method in the atomic sphere approximation (ASA). The LMTO-ASA is based on the work of Andersen and co-workers and the combined technique allows us to treat all phases on equal footing. To treat itinerant magnetism we have employed the Vosko-Wilk-Nusair parametrization for the exchange-correlation energy density and potential. In conjunction with this we have treated the alloying effects for random and partially ordered phases with a multisublattice generalization of the coherent potential approximation (CPA). 

Pollet R, Colonna F, Leininger T, Stoll H, Werner HJ, Savin A (2003) Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory, Int J Quant Chem, 91 84-93... 

One-electron cluster calculations are carried out based on the local density functional approach using the DV-Xtt computation code developed by Adachi et al. (5). The exchange-correlation energy is taken into account using the Slater s XCl potential (6). In the present work, a is set at 0.7, which is found to be the most appropriate value in many cases (7). The MOs are obtained as linear combinations of atomic orbitals (LCAO). The most remarkable feature of our program is that the atomic orbitals (AOs) are numerically calculated in each iteration and optimized for the chemical environment. The details of this program have been discribed in ref. (5)... 

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