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

We propose a greedy algorithm for the compression of Wannier functions into Gaussian-polynomials orbitals. The so-obtained compressed Wannier functions can be stored in a very compact form, and can be used to efficiently parameterize…

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…

An extended Wigner function formalism is introduced for describing the quantum dynamics of particles with internal degrees of freedom in the presence of spatially inhomogeneous fields. The approach is used for quantitative simulations of…

A careful functional treatment of quantum scattering is given using Schwinger's dynamical principle which involves a functional differentiation operation applied to a generating functional written in closed form. For long range…

We report first-principles calculations of electron-phonon coupling in bilayer graphene and the corresponding contribution to carrier scattering. At the phonon $\Gamma$ point, electrons with energies less than 200 meV are scattered…

Within a Dirac model in $1+1$ dimensions, a prototypical model to describe low-energy physics for a wide class of lattice models, we propose a field-theoretical version for the representation of Wannier functions, the Zak-Berry connection,…

We study the contribution to vacuum decay in field theory due to the interaction between the long and short-wavelength modes of the field. The field model considered consists of a scalar field of mass $M$ with a cubic term in the potential.…

Electromagnetic waves propagating through vacuum can polarize virtual electron-positron pairs; this polarization, in turn, nonlinearly modifies their propagation. A semi-classical nonlinear wave equation describing the propagation is…

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…

We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…

We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to…

We develop Haag-Ruelle scattering theory for Wigner particles in local relativistic Quantum Field Theory without assuming mass gaps or any other restrictions on the spectrum of the mass operator near the particle masses. Our approach is…

Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…

We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…

Structure and coordinate dependence of the reflected wave, as well as boundary conditions for quasi-particles of graphene and the two dimensional electron gas in sheets with abrupt lattice edges are obtained and analyzed by the Green's…

We review the theory for photon-photon scattering in vacuum, and some of the proposals for its experimental search, including the results of our recent works on the subject. We then describe a very simple and sensitive proposal of an…

In spatially structured strong laser fields, quantum electrodynamical vacuum behaves like a nonlinear Kerr medium with modulated third-order susceptibility where new coherent nonlinear effects arise due to modulation. We consider the…

A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…

Scattering-type scanning near-field optical microscopy is a powerful imaging technique for studying materials beyond the diffraction limit. However, interpreting near-field measurements poses challenges in mapping the response of…

This paper presents a numerical compression strategy for the boundary integral equation of acoustic scattering in two dimensions. These equations have oscillatory kernels that we represent in a basis of wave atoms, and compress by…