Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study

Lorenzo Stella*, Claudio Attaccalite, Sandro Sorella, Angel Rubio

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Citations (Scopus)

Abstract

In this paper, we report a fully ab initio variational Monte Carlo study of the linear and periodic chain of hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In particular, we prove that numerical accuracy comparable to that of benchmark density-matrix renormalization-group calculations can be achieved by using a highly correlated Jastrow-antisymmetrized geminal power variational wave function. Furthermore, by using the so-called "modern theory of polarization" and by studying the spin-spin and dimer-dimer correlations functions, we have characterized in detail the crossover between the weakly and strongly correlated regimes of this atomic chain. Our results show that variational Monte Carlo provides an accurate and flexible alternative to highly correlated methods of quantum chemistry which, at variance with these methods, can be also applied to a strongly correlated solid in low dimensions close to a crossover or a phase transition.

Original languageEnglish
Article number245117
Pages (from-to)1-6
Number of pages6
JournalPhysical Review B (Condensed Matter)
Volume84
Issue number24
DOIs
Publication statusPublished - 15 Dec 2011

Keywords

  • SOLIDS
  • INSULATOR
  • TRANSITION
  • DIMENSIONAL HUBBARD-MODEL

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