Fixed-node diffusion Monte Carlo simulation of small ionized carbon clusters

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dc.creatorBrito, Braulio Gabriel Alencar
dc.creatorGuo Qiang, Hai
dc.creatorSilva, Ladir Cândido da
dc.date.accessioned2024-01-29T13:44:58Z
dc.date.available2024-01-29T13:44:58Z
dc.date.issued2022
dc.description.abstractThe structural and energetic features of small cationic carbon clusters with up to ten atoms are investigated using the Hartree–Fock, density functional theory, and fixed-node diffusion Monte Carlo simulations. The results show that the cationic carbon clusters present significant structural changes with relevant Jahn–Teller distortion compared to the neutral ones. A satisfactory agreement with available experimental results is observed for ionization potential, relative binding energy, and atomic dissociation energy. Our calculations present quantitative investigations on the electron correlation effects in the cationic carbon clusters and show the important roles of the electron correlation in the stability of these clusters.
dc.identifier.citationBRITO, B. G. A.; G.-Q., Hai; CÂNDIDO, L. Fixed-node diffusion Monte Carlo simulation of small ionized carbon clusters. Chemical Physics Letters, Amsterdam, v. 804, e139888, 2022. DOI: 10.1016/j.cplett.2022.139888. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261422005504. Acesso em: 23 jan. 2024.
dc.identifier.doi10.1016/j.cplett.2022.139888
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261422005504
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectCarbon clusters
dc.subjectAtomic and electronic structure
dc.subjectDensity functional theory
dc.subjectQuantum Monte Carlo
dc.titleFixed-node diffusion Monte Carlo simulation of small ionized carbon clusters
dc.typeArtigo

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