Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction

التفاصيل البيبلوغرافية
العنوان: Fragment-Based Restricted Active Space Configuration Interaction with Second-order corrections Embedded in Periodic Hartree-Fock Wavefunction
المؤلفون: Denis Usvyat, Thomas Heine, Hung Hsuan Lin, Daniel Kats, Lorenzo Maschio
بيانات النشر: American Chemical Society (ACS), 2020.
سنة النشر: 2020
مصطلحات موضوعية: Physics, chemistry.chemical_compound, chemistry, Hartree–Fock method, Graphane, Electronic structure, Physics::Chemical Physics, Perturbation theory, Configuration interaction, Wave function, Potential energy, Molecular physics, Dissociation (chemistry)
الوصف: We present a computational scheme for restricted-active-space configuration inter- action (RASCI) calculations combined with second-order perturbation theory (RASCI- PT2) on a fragment of a periodic system embedded in the periodic Hartree-Fock (HF) wavefunction. 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 fluorine atom from a lithium flu- oride 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.
DOI: 10.26434/chemrxiv.13065911
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f6bd9d79c4ca819494f87c73cae6767
https://doi.org/10.26434/chemrxiv.13065911
Rights: OPEN
رقم الانضمام: edsair.doi.dedup.....9f6bd9d79c4ca819494f87c73cae6767
قاعدة البيانات: OpenAIRE
الوصف
DOI:10.26434/chemrxiv.13065911