We investigate the tripartite entanglement dynamics of three two-level atoms in a multi-mode vacuum field. By considering the influences of the interatomic distance and the initial condition on the lower bound of conc...We investigate the tripartite entanglement dynamics of three two-level atoms in a multi-mode vacuum field. By considering the influences of the interatomic distance and the initial condition on the lower bound of concurrence and the tripartite negativity, we show that an optimal interatomic distance can be found to minimize the collective damping. Interestingly, at the same optimal distance, the tripartite entanglement would be maximized in the open dynamics process. In the case of shorter interatomic distance, the tripartite entanglement can display the oscillatory behavior in the initial short-time limit and be trapped in a stationary value in the long-time limit. In addition, the tripartite entanglement for the general situation with different interatomic distances is also discussed.展开更多
In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, b...In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.展开更多
The spin-spin coupling can provide useful information for analysing the structure of a system and the extent of non-covalent bonds interactions.In this study,we present the isotropic NMR properties and spinspin coupli...The spin-spin coupling can provide useful information for analysing the structure of a system and the extent of non-covalent bonds interactions.In this study,we present the isotropic NMR properties and spinspin coupling involving ruthenium-ligand(Ru-L)bonds and other spin-spin interactions obtained from DFT calculations.The proton shift which in close proximity with the Ru and Cl(or O)atoms are characterised with lower and higher chemical shift respectively.Though Ru-Cl bond has longer bond length than all other Ru-L bonds,yet its spin-spin coupling is higher than others because of a very high contribution of PSO which is far higher than the contribution from FC terms.In all other Ru-L bonds,FC is the most significant Ramsey terms that define their spin-spin coupling.Both the isotropic and anisotropic shielding of the Hz of the pyrazole is lower than Hc of the cymene and the spin-spin coupling 3J(Hz…Hz)of the pyrazole are less than half of the 3J(Hc…Hc)of the cymene unit in the complexes.There is a little increase in both the 3J(Hc…Hc)and 3J(Hz…Hz)spin-spin coupling in the hydrolysed complexes compare to the non-hydrolysed complexes.The isotropic and anisotropic shielding tensor of Ru atoms increases in magnitude as the complexes get hydrolysed that could be ascribed to a more deshielding chemical environments.展开更多
A well-established pseodopotential is used to study the structure of some 4f rare earth liquid metals （Ce, Pr, Eu, Gd, Tb, and Yb）. The structure factor S（q）, pair distribution function g（r）, interatomic distanc...A well-established pseodopotential is used to study the structure of some 4f rare earth liquid metals （Ce, Pr, Eu, Gd, Tb, and Yb）. The structure factor S（q）, pair distribution function g（r）, interatomic distance r1, and coordination number n1 are calculated using Charged Hard Sphere （CHS） reference system. To introduce the exchange and correlation effects, the local field correction due to Sarkar et al. （S） is applied. The present investigation is successful in generating the structural information of Ce, Pr, Eu, Gd, Tb, and Yb 4f rare earth liquid metals.展开更多
The mechanism of addition of separate atoms to a growing center is considered with application of model of a pair interpenetration of atoms. Features of geometrical model are related with the electronic structure of a...The mechanism of addition of separate atoms to a growing center is considered with application of model of a pair interpenetration of atoms. Features of geometrical model are related with the electronic structure of atoms and the Pauli＇s exclusion principle. The forces providing self-organization of atoms in the bulk of a condensed substance are shown. The calculated interatomic distances in graphite and alloys of gold with silver coincide with those known from experiments with accuracy of 0.1%.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.61178012,11204156,and 11304179)the Specialized Research Fund for the Doctoral Program of Higher Education,China(Grant Nos.20133705110001 and 20123705120002)the Natural Science Foundation of Shandong Province,China(Grant Nos.BS2013DX034,ZR2012FQ024,and ZR2014AP009)
文摘We investigate the tripartite entanglement dynamics of three two-level atoms in a multi-mode vacuum field. By considering the influences of the interatomic distance and the initial condition on the lower bound of concurrence and the tripartite negativity, we show that an optimal interatomic distance can be found to minimize the collective damping. Interestingly, at the same optimal distance, the tripartite entanglement would be maximized in the open dynamics process. In the case of shorter interatomic distance, the tripartite entanglement can display the oscillatory behavior in the initial short-time limit and be trapped in a stationary value in the long-time limit. In addition, the tripartite entanglement for the general situation with different interatomic distances is also discussed.
基金supported by the National Natural Science Foundation of China(Nos.21622102,21621001 and 21320102001)the National Key Research and Development Program of China(No.2016YFB0701100)
文摘In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.
基金financial support of Govan Mbeki Research and Development Centre,University of Fort Hare,South Africa
文摘The spin-spin coupling can provide useful information for analysing the structure of a system and the extent of non-covalent bonds interactions.In this study,we present the isotropic NMR properties and spinspin coupling involving ruthenium-ligand(Ru-L)bonds and other spin-spin interactions obtained from DFT calculations.The proton shift which in close proximity with the Ru and Cl(or O)atoms are characterised with lower and higher chemical shift respectively.Though Ru-Cl bond has longer bond length than all other Ru-L bonds,yet its spin-spin coupling is higher than others because of a very high contribution of PSO which is far higher than the contribution from FC terms.In all other Ru-L bonds,FC is the most significant Ramsey terms that define their spin-spin coupling.Both the isotropic and anisotropic shielding of the Hz of the pyrazole is lower than Hc of the cymene and the spin-spin coupling 3J(Hz…Hz)of the pyrazole are less than half of the 3J(Hc…Hc)of the cymene unit in the complexes.There is a little increase in both the 3J(Hc…Hc)and 3J(Hz…Hz)spin-spin coupling in the hydrolysed complexes compare to the non-hydrolysed complexes.The isotropic and anisotropic shielding tensor of Ru atoms increases in magnitude as the complexes get hydrolysed that could be ascribed to a more deshielding chemical environments.
基金The project supported by University Grants Commission, New Delhi, India
文摘A well-established pseodopotential is used to study the structure of some 4f rare earth liquid metals （Ce, Pr, Eu, Gd, Tb, and Yb）. The structure factor S（q）, pair distribution function g（r）, interatomic distance r1, and coordination number n1 are calculated using Charged Hard Sphere （CHS） reference system. To introduce the exchange and correlation effects, the local field correction due to Sarkar et al. （S） is applied. The present investigation is successful in generating the structural information of Ce, Pr, Eu, Gd, Tb, and Yb 4f rare earth liquid metals.
文摘The mechanism of addition of separate atoms to a growing center is considered with application of model of a pair interpenetration of atoms. Features of geometrical model are related with the electronic structure of atoms and the Pauli＇s exclusion principle. The forces providing self-organization of atoms in the bulk of a condensed substance are shown. The calculated interatomic distances in graphite and alloys of gold with silver coincide with those known from experiments with accuracy of 0.1%.
