相关论文: Vacuum Wannier Functions for First-Principles Scat…

The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…

The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg-Kohn theorem is found void in general, while many insights into the topological structure of…

Theoretical approaches to QED scattering in strong fields typically treat the field as a fixed background with simple spacetime dependence, such as a plane wave. Two major challenges are therefore the inclusion of backreaction (e.g.…

We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…

It is shown that in the case of the one-particle one-dimensional scattering problem for a given time-independent potential, for each state of the whole quantum ensemble of identically prepared particles, there is an unique pair of…

We present an original strategy for the calculation of direct and inverse photo-emission spectra from first principles. The main goal is to go beyond the standard Green's function approaches, such as the $GW$ method, in order to find a good…

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…

We propose an effective model called the "charge model", for the half-filled one-dimensional Hubbard and extended Hubbard models. In this model, spin-charge separation, which has been justified from an infinite on-site repulsion ($U$) in…

X-ray scattering patterns from emerging single particle experiments have commonly many missing or contaminated pixels. This complicates different analyses including projections on Fourier or other basis functions (for noise suppression,…

Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…

We present a new scheme 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 technique. With respect…

An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…

In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…

We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…

We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…

We present an exact solution to the one-dimensional (1-D) scattering-from-a-barrier problem for an incident neutron described by a wave packet. As an aid to presenting our approach, we spend some time on a basic review of how wave packets…

We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…

In this paper we consider Wannier functions of quasi-periodic g-gap ($g\geq 1$) potentials and investigate their main properties. In particular, we discuss the problem of averaging underlying the definition of Wannier functions for both…

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

We explore the spectral properties of the time-dependent Maxwell's equations for a plane interface between a metamaterial represented by the Drude model and the vacuum, which fill respectively complementary half-spaces. We construct…