Zobrazeno 1 - 10
of 99
pro vyhledávání: '"Guo-Qiang Hai"'
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1–4) via ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC) simulations, density functional theory (DFT), and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d45d4da8e0d098d2942ac488cc613344
https://doi.org/10.1039/d0cp06499h
https://doi.org/10.1039/d0cp06499h
Publikováno v:
Journal of Molecular Modeling. 27
The ground-state structural transition in small lithium clusters Lin (n = 4 − 6) is analyzed based on the many-body expansion of the interaction energy using the total energy calculated by the fixed-node diffusion Monte Carlo (FN-DMC) simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5abd386825706201db8c7b496374ebb5
https://doi.org/10.1007/s00894-021-04810-4
https://doi.org/10.1007/s00894-021-04810-4
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The valence electron binding energies of the atomic clusters $$\hbox {XAl}_3^-$$ (X = Si, Ge, and Sn) and $$\hbox {YAl}_4^-$$ (Y = Li, Na, and Cu) are investigated using a combination of the fixed-node diffusion quantum Monte Carlo method (FN-DMC), t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf9a75e6904bd810072d29da6b18b490
Autor:
Zhenxiao Fu, Chao Zhou, Guo-Qiang Hai, Yun Liu, Wen Dong, Hua Chen, Terry J. Frankcombe, Wanbiao Hu, Ladir Cândido, Raymond Withers, Dehong Chen, Yongxiang Li
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Colossal permittivity (CP) materials have many important applications in electronics but their development has generally been hindered due to the difficulty in achieving a relatively low dielectric loss. In this work, we report an In + Ta co-doped Ti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aa05824a1cffb6991ac8d65e5f4a44d
https://doi.org/10.1039/c6ta08337d
https://doi.org/10.1039/c6ta08337d
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Using the fixed-node diffusion Monte Carlo (FN-DMC) method, we calculate the total energy of small lithium clusters Lin (n = 2–6) to obtain the many-body decomposition of the interaction energy of 2- up to 6-body interactions. The obtained many-bod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1c416d9faff182988cbea89368bd828
https://pubmed.ncbi.nlm.nih.gov/31272165
https://pubmed.ncbi.nlm.nih.gov/31272165
Publikováno v:
Physical Review A. 98
Using fixed-node diffusion quantum Monte Carlo (DMC) simulation we investigate the structural properties and energetics of the linear and cyclic carbon clusters ${\mathrm{C}}_{n}$ for $n\ensuremath{\le}10$. We calculate the binding energy, the electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa01de67a603379f36f7788572b37671
https://doi.org/10.1103/physreva.98.062508
https://doi.org/10.1103/physreva.98.062508
Publikováno v:
Chemical Physics Letters. 754:137636
Using diffusion quantum Monte Carlo, density functional theory, and Hartree–Fock methods, we investigate the structural and electronic properties of small neutral boron clusters with up to 13 atoms. We determine the lowest-lying energy structures,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfa7ee78cf4b0f08fea60c0e97a33979
https://doi.org/10.1016/j.cplett.2020.137636
https://doi.org/10.1016/j.cplett.2020.137636
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Using the path-integral Monte Carlo method, we investigate the quantum effects on the elastic constants C 11 , C 12 , and C 44 of the diamond crystal in a wide temperature range at ambient pressure. The Tersoff potential is used to describe the inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::938be5e881055849e7cf8ec454d83892
https://doi.org/10.1016/j.commatsci.2019.109387
https://doi.org/10.1016/j.commatsci.2019.109387
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
In order to investigate the electronic correlation effects in the ionization potentials of small lithium clusters, we obtain accurate ground-state energies using the diffusion quantum Monte Carlo simulation. We decompose both the adiabatic and vertic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce6ede0dc4792bbe049fc149f9ec2d8b