相关论文: Vacuum Wannier Functions for First-Principles Scat…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
We propose a method derived from the simple plane wave expansion that can easily solve the interface problem between vacuum and a semi-infinite photonic crystal. The method is designed to find the complete set of all the eigenfunctions,…
Tight-binding models can accurately replicate the band structure and topology of crystalline systems. They have been widely used in solid-state physics due to their versatility and low computational cost. It is straightforward to build an…
By an idealized quantum mechanical model, we formally describe the dispersion of nonretarded electromagnetic waves that express charge density oscillations near a fixed plane in three spatial dimensions (3D) at zero temperature. Our goal is…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
We investigate the scattering theory of two particles in a generic $D$-dimensional space. For the s-wave problem, by adopting an on-shell approximation for the $T$-matrix equation, we derive analytical formulas which connect the Fourier…
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
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)…
Bochner's theorem gives the necessary and sufficient conditions on a function such that its Fourier transform corresponds to a true probability density function. In the Wigner phase space picture, quantum Bochner's theorem gives the…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…
We obtain general bounds on scattering processes involving charged particles in 1+1 spacetime dimensions. After a general analysis we derive mostly numerical bounds on couplings in theories with $O(N)$ and $U(N)$ global symmetries. The…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
Scattering states with LEED asymptotics are calculated for a general non-muffin tin potential, as e.g. for a pseudopotential with a suitable barrier and image potential part. The latter applies especially to the case of low lying conduction…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…