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- W1669134037 abstract "We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3div6$. The signature of the transition as a function of applied force is a discontinuous change of the equilibrium intramolecular distance. The corresponding change of the Hubbard ratio $U/W$ reflects the Mott--Hubbard-transition aspect of the atomization. Universal feature of the transition relation to the Mott criterion for the insulator--metal transition is also noted. The role of the electron correlations is thus shown to be of fundamental significance." @default.
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- W1669134037 date "2015-10-06" @default.
- W1669134037 modified "2023-10-18" @default.
- W1669134037 title "Discontinuous transition of molecular-hydrogen chain to the quasiatomic state: Combined exact diagonalization andab initioapproach" @default.
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- W1669134037 doi "https://doi.org/10.1103/physrevb.92.161101" @default.
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