Electronic structure of nanoclusters by quantum Monte Carlo methods. CÂNDIDO, Ladir; BRITO, B. G. A.; RABELO, J. N. Teixeira; HAI, Guo-Qiang.
Abstract: The valence electron binding energies of the atomic clusters XAl-3 (X = Si, Ge, and Sn) and YAl-4 (Y = Li, Na, and Cu) are investigated using a combination of the fixed-node diffusion quantum Monte Carlo method (FN-DMC), the density functional theory, and the Hartree?Fock approximation. A brief review of the used theoretical approaches is presented with emphasis on the variational and diffusion Monte Carlo techniques and their applications to study the electronic structures of atomic clusters. The obtained results for the vertical detachment energies (VDE) from the FN-DMC are in excellent agreement with available experimental photoelectron spectroscopy data. A comparison between the FN-DMC results and HF ones allows to quantify the electron correlation effects and their impact on the stability of the clusters. The analysis reveals that the electron correlation enhances the VDE of the atomic clusters significantly and plays an essential role in their stability.
Journal of Cluster Science
v. 32, n. 4, p. 813-820 - Ano: 2021
Fator de Impacto: 3,061
@article={003035133,author = {CÂNDIDO, Ladir; BRITO, B. G. A.; RABELO, J. N. Teixeira; HAI, Guo-Qiang.},title={Electronic structure of nanoclusters by quantum Monte Carlo methods},journal={Journal of Cluster Science},note={v. 32, n. 4, p. 813-820},year={2021}}
Utilizamos cookies neste site para melhor experiência de navegação. Ao acessar o site, você concorda com a nossa política de uso de cookies. Mais informações sobre nossa Política de Privacidade.
This website uses cookies to improve your experience while you navigate through the website. Out of these, the cookies that are categorized as necessary are stored on your browser as they are essential for the working of basic functionalities of the website. We also use third-party cookies that help us analyze and understand how you use this website. These cookies will be stored in your browser only with your consent. You also have the option to opt-out of these cookies. But opting out of some of these cookies may affect your browsing experience.
Necessary cookies are absolutely essential for the website to function properly. These cookies ensure basic functionalities and security features of the website, anonymously.
Cookie
Duração
Descrição
cookielawinfo-checkbox-analytics
11 months
This cookie is set by GDPR Cookie Consent plugin. The cookie is used to store the user consent for the cookies in the category "Analytics".
cookielawinfo-checkbox-functional
11 months
The cookie is set by GDPR cookie consent to record the user consent for the cookies in the category "Functional".
cookielawinfo-checkbox-necessary
11 months
This cookie is set by GDPR Cookie Consent plugin. The cookies is used to store the user consent for the cookies in the category "Necessary".
cookielawinfo-checkbox-others
11 months
This cookie is set by GDPR Cookie Consent plugin. The cookie is used to store the user consent for the cookies in the category "Other.
cookielawinfo-checkbox-performance
11 months
This cookie is set by GDPR Cookie Consent plugin. The cookie is used to store the user consent for the cookies in the category "Performance".
viewed_cookie_policy
11 months
The cookie is set by the GDPR Cookie Consent plugin and is used to store whether or not user has consented to the use of cookies. It does not store any personal data.
Functional cookies help to perform certain functionalities like sharing the content of the website on social media platforms, collect feedbacks, and other third-party features.
Performance cookies are used to understand and analyze the key performance indexes of the website which helps in delivering a better user experience for the visitors.
Analytical cookies are used to understand how visitors interact with the website. These cookies help provide information on metrics the number of visitors, bounce rate, traffic source, etc.
Advertisement cookies are used to provide visitors with relevant ads and marketing campaigns. These cookies track visitors across websites and collect information to provide customized ads.