Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

Hung Hsuan Lin, Lorenzo Maschio, Daniel Kats, Denis Usvyat, Thomas Heine

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

We present a computational scheme for restricted-active-space configuration interaction (RASCI) calculations combined with second-order perturbation theory (RASCI-PT2) on a fragment of a periodic system embedded in the periodic Hartree-Fock (HF) wave function. This method allows one to calculate the electronic structure of localized strongly correlated features in crystals and surfaces. The scheme was implemented via an interface between the Cryscor and Q-Chem codes. To evaluate the performance of the embedding method, we explored dissociation of a fluorine atom from a lithium fluoride surface and partially fluorinated graphane layer. The results show that RASCI and RASCI-PT2 embedded in periodic HF are able to produce well-behaved potential energy surfaces and accurate dissociation energies.

Original languageEnglish
Pages (from-to)7100-7108
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume16
Issue number11
DOIs
Publication statusPublished - 2020 Nov 10

Bibliographical note

Funding Information:
We acknowledge support from Volkswagenstiftung and Deutsche Forschungsgemeinschaft (Grants HE 3543/31-1 and US 103/1-2). D.K. acknowledges financial support from the Max-Planck Society.

Publisher Copyright:
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All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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