Related papers: Anharmonic phonons via quantum thermal bath simula…
Recently, neutron scattering spin echo measurements have provided high resolution data on the temperature dependence of the linewidth $\Gamma({\bf q},T)$ of acoustic phonons in conventional superconductors Pb and Nb. [P. Aynajian, et al,…
Quantum correlations and coherence generated between two free spinless particles in the lattice, interacting with a common quantum phonon bath, are studied. The reduced density matrix is solved using the Markov approach. We show that the…
Solid-state emitters such as epitaxial quantum dots have emerged as a leading platform for efficient, on-demand sources of indistinguishable photons, a key resource for many optical quantum technologies. To maximise performance, these…
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
We study the effect of phonons on a proposed scheme for the direct measurement of two-electron spin states in a double quantum dot by monitoring the the noise of the current flowing through a quantum point contact coupled to one of the…
Vibrational heat transport in molecular junctions is a central issue in different contemporary research areas like Chemistry, material science, mechanical engineering, thermoelectrics and power generation. Our model system consists of a…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
We analyze the quantum dynamics of radiation propagating in a single mode optical fiber with dispersion, nonlinearity, and Raman coupling to thermal phonons. We start from a fundamental Hamiltonian that includes the principal known…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
The quasiharmonic approximation is the most common method for modeling the specific heat of solids; however, it fails to capture the effects of intrinsic anharmonicity. In this study, we introduce the "elastic softening approximation," an…
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 harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
Noise correlation analysis is a detection tool for spatial structures and spatial correlations in the in-trap density distribution of ultracold atoms. In this book chapter, we discuss the implementation, properties and limitations of the…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
The discrete nature of the vibrational modes of an isolated nanometer-scale solid dramatically modifies its low-energy electron and phonon dynamics from that of a bulk crystal. However, nanocrystals are usually coupled--even if only…