Related papers: Compressive sensing lattice dynamics. II. Efficien…
We investigate the computational efficiency of two stochastic based alternatives to the Sequential Propagator Method used in Lattice QCD calculations of heavy-light semileptonic form factors. In the first method, we replace the sequential…
We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems with significant relativistic and…
The spectral energy density (SED) method is used to obtain the phonon dispersion of materials in molecular dynamics codes, e.g., LAMMPS. We show how the electric analog of the SED method can be done using commercial circuit simulators to…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
A new method to compute the incoherent scattering function of harmonic lattices is introduced. It is based in a saddle point approximation for each term of the phonon expansion, and is simple enough to be used in practice. The method gives…
A D2Q9 Hybrid Lattice Boltzmann Method (HLBM) is proposed for the simulation of both compressible subsonic and supersonic flows. This HLBM is an extension of the model of Feng et al: [12], which has been found, via different test cases, to…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Quantised sound waves -- phonons -- govern the elastic response of crystalline materials, and also play an integral part in determining their thermodynamic properties and electrical response (e.g., by binding electrons into superconducting…
We study the recently proposed effective field theory for the phonon of an arbitrary non-relativistic superfluid. After computing the one-loop phonon self-energy, we obtain the low temperature T contributions to the phonon dispersion law at…
We first propose fundamental solutions of wave propagation in one-dimensional dispersive chain subject to a localized initial perturbation in the displacement. Analytical solutions are obtained for both second order nonlinear dispersive…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
Trapped ions naturally host multiple motional modes alongside long-lived spin qubits, providing a scalable multimode bosonic register. Efficiently characterizing such bosonic registers requires the ability to access many motional modes with…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
We study squeezed quantum states of phonons, which allow the possibility of modulating the quantum fluctuations of atomic displacements below the zero-point quantum noise level of coherent phonon states. We calculate the corresponding…
We introduce phonon state tomography (PST) as a diagnostic probe of electron dynamics in solids whose phonons are optically excited by a laser pulse at initial time. Using a projected-purified matrix-product states algorithm, PST decomposes…
This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets…
Plasmon modes of a two-dimensional lattice of long conducting circular wires are investigated by using an embedding technique to solve Maxwell's equations rigorously. The frequency-dependent density of states is calculated for various…
We analyze a method of compressing a cloud of cold atoms by dynamic control of a far off resonance optical lattice. We show that by reducing the lattice spacing either continuously or in discrete steps while cooling the atoms with optical…
The lattice thermal conductivity of crystalline Si nanowires is calculated. The calculation uses complete phonon dispersions, and does not require any externally imposed frequency cutoffs. No adjustment to nanowire thermal conductivity…