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Matrix Product States with Large Sites

التفاصيل البيبلوغرافية
العنوان: Matrix Product States with Large Sites
المؤلفون: Henrik R. Larsson, Huanchen Zhai, Klaas Gunst, Garnet Kin-Lic Chan
المصدر: Journal of Chemical Theory and Computation. 18:749-762
بيانات النشر: American Chemical Society (ACS), 2022.
سنة النشر: 2022
مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Condensed Matter - Strongly Correlated Electrons, Quantum Physics, Strongly Correlated Electrons (cond-mat.str-el), Physics - Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Physical and Theoretical Chemistry, Quantum Physics (quant-ph), Physics - Computational Physics, Computer Science Applications
الوصف: We explore various ways to group orbitals into clusters in a matrix product state (MPS). We explain how a generic cluster MPS can often lead to an increase in computational cost and instead propose a special cluster structure, involving only the first and last orbitals/sites, with a wider scope for computational advantage. This structure is a natural formalism to describe correlated multireference (MR) theories. We demonstrate the flexibility and usefulness of this approach by implementing various uncontracted MR configuration interaction, perturbation, and linearized coupled cluster theories using an MPS with large cluster sites. Applications to the nitrogen dimer, the chromium dimer, and benzene, including up to triple excitations in the external space, demonstrate the utility of an MPS with up to two large sites. We use our results to analyze the quality of different multireference approximations.
وصف الملف: application/pdf
تدمد: 1549-9626
1549-9618
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e2870b39d12665b095d6730ecd3b48c
https://doi.org/10.1021/acs.jctc.1c00957
حقوق: OPEN
رقم الأكسشن: edsair.doi.dedup.....6e2870b39d12665b095d6730ecd3b48c
قاعدة البيانات: OpenAIRE
الوصف
تدمد:15499626
15499618