Papers › Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact...
Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach
Andrzej P. Kądzielawa, Andrzej Biborski, Józef Spałek
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen nH₂ 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.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections