Related papers: Compressive sensing lattice dynamics. II. Efficien…
We present an energy conserving lattice Boltzmann model based on a crystallographic lattice for simulation of weakly compressible flows. The theoretical requirements and the methodology to construct such a model are discussed. We…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
Ab initio calculations and a direct method are applied to derive the phonon dispersion relations and phonon density of states for the ZrC crystal. The results are in good agreement with neutron scattering data. The force constants are…
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
The existence of an acoustic plasmon in extrinsic (doped or gated) monolayer graphene was found recently in an {\it ab initio} calculation with the frozen lattice [M. Pisarra {\it et al.}, arXiv:1306.6273, 2013]. By the {\em fully dynamic}…
We propose an effective phonon treatment in one dimensional momentum-conserved lattice system with asymmetric interparticle interaction potentials. Our strategy is to divide the potential into two segments by the zero-potential point, and…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Taking into account the constraints imposed by the lattice symmetry, we calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born--von Karman model.…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
In this work we present a self-consistent cumulant expansion (SC-CE) and investigate its accuracy for the one-dimensional Holstein model with and without phonon dispersion. We show that for finite lattices sizes, the numerical integration…
Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The…
Atomic substitution provides a controlled route to engineer lattice dynamics in low-symmetry two-dimensional materials. Here, by combining polarization-resolved Raman spectroscopy and first-principles calculations, we investigate the…
We consider the prospects for quantum simulation of condensed matter models exhibiting strong electron-phonon coupling using a hybrid platform of trapped laser-cooled ions interacting with an ultracold atomic gas. This system naturally…
We propose an improvement of the differential method for the computation of the equation of state of QCD from lattice simulations. In contrast to the earlier differential method our technique yields positive pressure for all temperatures…
It has been demonstrated that Lattice Boltzmann schemes (LBSs) are very efficient for Computational AeroAcoustics (CAA). In order to handle the issue of absorbing acoustic boundary conditions for LBS, three kinds of damping terms are…
Compressive sensing is the newly emerging method in information technology that could impact array beamforming and the associated engineering applications. However, practical measurements are inevitably polluted by noise from external…
In this work, we study the propagation of solitons in lossy optical fibers. The main objective of this work is to study the loss of energy of the soliton wave during propagation and then to evaluate the impact of this loss on the…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…