Related papers: Compressive sensing lattice dynamics. II. Efficien…
A detailed description of a method for calculating static linear-response functions in the problem of lattice dynamics is presented. The method is based on density functional theory and it uses linear muffin-tin orbitals as a basis for…
There has been an increasing interest in developing efficient immersed boundary method (IBM) based on Cartesian grids, recently in the context of high-order methods. IBM based on volume penalization is a robust and easy to implement method…
We study the superfluid properties of a system of interacting bosons on a lattice which, moreover, are coupled to the vibrational modes of this lattice, treated here in terms of Einstein phonon model. The ground state corresponds to two…
A hybrid computational method coupling the lattice-Boltzmann (LB) method and a Langevin-dynamics (LD) method is developed to simulate nanoscale particle and polymer (NPP) suspensions in the presence of both thermal fluctuation and…
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materials. Here, we present general…
Machine learning potential-driven molecular dynamics (MD) simulations have significantly enhanced the predictive accuracy of thermal transport properties across diverse materials. However, extracting phonon-mode-resolved insights from these…
Compton scattering is a well-established technique that can provide detailed information about electronic states in solids. Making use of the principle of tomography, it is possible to determine the Fermi surface from sets of…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…
The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
This paper proposes a DC microgrid state estimation and sensor placement method based on compressive sensing. Formulations of various types of measurements and components are developed under the proposed framework. A measurement placing…
The vibrational modes of pristine and polycrystalline monolayer colloidal crystals composed of thermosensitive microgel particles are measured using video microscopy and covariance matrix analysis. At low frequencies, the Debye relation for…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
We propose a theoretical framework for the detection of order parameter fluctuations in three dimensions using ultrafast coherent phonon spectroscopy. We focus our attention on long wavelength charge density fluctuations (plasmons), and…
We compute the phonon dispersion, density of states, and the Gr\"uneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…
Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…
Compressive sensing (CS) exploits the sparsity present in many signals to reduce the number of measurements needed for digital acquisition. With this reduction would come, in theory, commensurate reductions in the size, weight, power…
Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…