相关论文: Partly Occupied Wannier Functions

Using the formalism of generalized fractional derivatives, a two-dimensional non-relativistic meson system is studied. The mesons are interacting by a Cornell potential. The system is formulated in the domain of the symplectic quantum…

This is Part II of a two-part paper series that studies the use of the proportional fairness (PF) utility function as the basis for capacity allocation and scheduling in multi-channel multi-rate wireless networks. The contributions of Part…

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…

Applying a force to certain supramolecular bonds may initially stabilize them, manifested by a lower dissociation rate. We show that this behavior, known as catch bonding and by now broadly reported in numerous biophysics bonds, is…

A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…

Wave function (WF) in density functional theory (DFT) embedding methods provide a framework for performing localized, high accuracy WF calculations on a system, while not incurring the full computational cost of the WF calculation on the…

A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…

Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…

Many audio signal processing methods are formulated in the time-frequency (T-F) domain which is obtained by the short-time Fourier transform (STFT). The properties of the STFT are fully characterized by window function, number of frequency…

We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…

During a random search, resetting the searcher's position from time to time to the starting point often reduces the mean completion time of the process. Although many different resetting models have been studied over the past ten years,…

Topologically protected waves in the linearly polarized Maxwell's equations with gyrotropic, magneto-optic media were studied a decade ago both computationally and experimentally. This paper develops a robust tight-binding model for this…

Partial bosonisation of the two-dimensional Hubbard model focuses the functional renormalisation flow on channels in which interactions become strong and local order sets in. We compare the momentum structure of the four-fermion vertex,…

We propose a Constraint Molecular Dynamics model for Fermionic system. In this approach the equations of motion of wave packets for the nuclear many-body problem are solved by imposing that the one-body occupation probability…

Conformal surface parameterization is useful in graphics, imaging and visualization, with applications to texture mapping, atlas construction, registration, remeshing and so on. With the increasing capability in scanning and storing data,…

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…

The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…