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Correlation Induced Optimization of Wave Functions: the Hubbard Chain

100%
Spałek J., Podsiadły R., Wójcik W.
Acta Physica Polonica A
|
2000
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vol. 97
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issue 3
381-384
EN
We determine the explicit form of the single-particle Wannier functions {w_{i}(r)} appearing in the parameters of quantum models. The method is illustrated on the example of the Hubbard chain, for which we derive the renormalized wave equation starting from a variational principle and by treating the system ground state energy as a functional of {w_{i}(r)} and their derivatives. In this manner, the optimized basis is obtained only after the electronic correlations have been included in the rigorous Lieb-Wu solution. The results for the ground state energy and the size of the renormalized s-type orbitals, both as a function of interatomic distance, are calculated explicitly.
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Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au)

63%
Zaitsevskii A., Rykova E., Mosyagin N., Titov A.
Open Physics
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2006
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vol. 4
|
issue 4
448-460
EN
The relativistic effective core potential (RECP) approach combined with the spin-orbit DFT electron correlation treatment was applied to the study of the bonding of eka-mercury (E112) and mercury with hydrogen and gold atoms. Highly accurate small-core shape-consistent RECPs derived from Hartree-Fock-Dirac-Breit atomic calculations with Fermi nuclear model were employed. The accuracy of the DFT correlation treatment was checked by comparing the results in the scalar-relativistic (spin-orbit-free) limit with those of high level scalar-relativistic correlation calculations within the same RECP model. E112H was predicted to be slightly more stable than its lighter homologue (HgH). The E112-Au bond energy is expected to be ca. 25–30 % weaker than that of Hg-Au. The role of correlations and magnetic (spin-dependent) interactions in E112-X and Hg-X (X=H, Au) bonding is discussed. The present computational procedure can be readily applied to much larger systems and seems to be a promising tool for simulating E112 adsorption on metal surfaces.
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