First-principles calculations based on density functional theory within the general gradient approximation (GGA) are performed to study the electronic structure and magnetic properties of Pd doped ZnS. It is found that an isolated Pd atom doped 2 × 2 × 2 ZnS supercell shows half-metallic...

Going beyond the limitations of our earlier works [X. Zheng, F. Wang, C.Y. Yam, Y. Mo, G.H. Chen, Phys. Rev. B <Emphasis Type="Bold">75, 195127 (2007); X. Zheng, G.H. Chen, Y. Mo, S.K. Koo, H. Tian, C.Y. Yam, Y.J. Yan, J. Chem. Phys. <Emphasis Type="Bold">133, 114101 (2010)], we propose, in this manuscript, a new alternative approach to...</emphasis></emphasis>

We study the effect of multiple interpenetrating pinning arrays on the vortex motion in the presence of an ac driving force, f <Subscript> d </Subscript>(t), by using extensive molecular dynamics (MD) simulations. Firstly, the response to a square ac wave f <Subscript> d </Subscript>(t) has been explored for the vortices interacting with a...</subscript></subscript>

Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of cases where this is unjustified because the system is only...

In this paper, a first-principle investigation of the electronic properties of graphene on hexagonal boron nitride substrate, and of one-sided and two-sided fully saturated hydrocarbons with C-H formula derived from a single sheet of graphene, tablelike and chairlike graphane, are presented...

In this work, we study the quantum phase transition in the sub-Ohmic spin-boson model using a single-mode approximation. It combines the rotating wave transformation and the transformations used in the numerical renormalization group (NRG). Analytical results for the critical coupling strength...

We introduce a new algorithm for modularity-based community detection in large networks. The algorithm, which we refer to as a smart local moving algorithm, takes advantage of a well-known local moving heuristic that is also used by other algorithms. Compared with these other algorithms, our...

Increasing fidelity is the ultimate challenge of quantum information technology. In addition to decoherence and dissipation, fidelity is affected by internal imperfections such as impurities in the system. Here we show that the quality of quantum revival, i.e., periodic recurrence in the time...