Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach

Abstract

We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $n{H}_2$ 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, $n=3÷6$. 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.

6 pages, 5 figures, 1 table

References in corpus (6)

• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• A superconductor to superfluid phase transition in liquid metallic hydrogen
• Unexpectedly high pressure for molecular dissociation in liquid hydrogen by a reliable electronic simulation
• The combined exact diagonalization - ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems
• $H_2$ and $(H_2{)}_2$ molecules with an ab initio optimization of wave functions in correlated state: Electron-proton couplings and intermolecular microscopic parameters
• Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: process pool solution and two-level parallelism

Cited by in corpus (6)

• Antiferromagnetism, charge density wave, and d-wave superconductivity in the extended $t$--$J$--$U$ model: role of intersite Coulomb interaction and a critical overview of renormalized mean field theory
• Atomization of correlated molecular-hydrogen chain: A fully microscopic Variational Monte-Carlo solution
• Pairwise entanglement and the Mott transition for correlated electrons in nanochains
• Stability of the coexistent superconducting-nematic phase under the presence of intersite interactions
• Metallization of solid molecular hydrogen in two dimensions: Mott-Hubbard-type transition
• Strain-induced Aharonov-Bohm effect at nanoscale and ground state of a carbon nanotube with zigzag edges