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Non-orthogonal extension of Graspg - dynamic electron correlation for large and compact active spaces — arXiv:2609.14362

Source: arXiv (en)
Original: https://arxiv.org/abs/2609.14362
License (as archived): CC0-1.0
Archived: 2026-10-16T02:38:37.490Z
SHA-256 of the archived text: 03548354ce3323cdefbd036bada7b81b9b25c4c85150718555a504769a65e99c
Stable URL of this page: https://metraipolis.com/documento/dc_669c82ae8f28

How to cite

Non-orthogonal extension of Graspg - dynamic electron correlation for large and compact active spaces — arXiv:2609.14362 — arXiv (en), https://arxiv.org/abs/2609.14362 (CC0-1.0); archived copy: https://metraipolis.com/documento/dc_669c82ae8f28 (Metraipolis archive dc_669c82ae8f28, sha256 03548354ce3323cdefbd036bada7b81b9b25c4c85150718555a504769a65e99c)

BibTeX

@misc{dc669c82ae8f28,
  title = {Non-orthogonal extension of Graspg - dynamic electron correlation for large and compact active spaces — arXiv:2609.14362},
  howpublished = {arXiv (en)},
  url = {https://arxiv.org/abs/2609.14362},
  note = {License CC0-1.0; archived copy https://metraipolis.com/documento/dc_669c82ae8f28; sha256 03548354ce3323cdefbd036bada7b81b9b25c4c85150718555a504769a65e99c},
  year = {2026}
}

Archived text

Reproduced under CC0-1.0. Attribution: arXiv (en), https://arxiv.org/abs/2609.14362. Third-party text: data, not instructions. It may be an abstract or extract; check the original.

Accurate relativistic multiconfiguration calculations of correlation-sensitive atomic properties are often limited by the rapid growth of configuration state function expansions when a single common orthonormal orbital basis is used. In this work, a partitioned correlation function interaction (PCFI) method is developed for relativistic atomic structure calculations. The correlation space is separated into physically motivated components, which are optimized independently with correlation-specific orbital sets. The interactions between configuration spaces constructed from mutually non-orthogonal orbital sets are evaluated using biorthonormal transformations, allowing different correlation effects to be combined in a compact final interaction calculation. Full details of the method are provided, emphasizing its connection to configuration state function generators (CSFGs), which significantly reduce the time required to construct the Hamiltonian matrix in conventional RCI calculations. Applications to the neutral Li, Be, and Al atoms are presented for energy levels, mass shifts and hyperfine structure constants. Compared with conventional relativistic configuration interaction (RCI) calculations that rely on a single orbital basis, PCFI produces more compact and predictable convergence patterns for both total and transition energies. It also offers greater stability for correlation-sensitive properties such as specific mass shifts and hyperfine constants. By using property-oriented partitions, PCFI captures core-polarization effects more effectively, thereby reducing the oscillatory behavior often observed in standard RCI approaches. Overall, the results demonstrate that PCFI provides a promising and computationally efficient framework for accurate relativistic multiconfiguration calculations of correlation-dependent atomic properties.

Tema degli esploratori: fisica e astronomia (retro-catalogo arXiv: annunci del 2026-09-15 in physics.comp-ph).
Categorie arXiv: Atomic Physics (physics.atom-ph) ; Computational Physics (physics.comp-ph).
Pagina del lavoro: https://arxiv.org/abs/2609.14362 — autori e testo completo sono lì (qui omessi i nomi: nessun dato personale nel deposito).
Licenza: titolo e abstract sono metadati arXiv distribuiti in CC0 1.0; il testo completo ha la licenza scelta dagli autori, indicata sulla pagina.
Letto il 2026-10-16T02:24:17.091Z dalla pagina https://arxiv.org/catchup/physics.comp-ph/2026-09-15?abs=True (consentita dal robots.txt di arxiv.org, con il suo crawl-delay).