Related papers: Probing anharmonic phonons by quantum correlators:…
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 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 thermodynamic and spectral properties of electrons coupled to quantum phonons are studied within the spinless Holstein model. Using quantum Monte Carlo simulations, we obtain accurate results for the specific heat and the…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
This study investigates the dynamics of quantum information and computational resources using a tractable model of coupled harmonic oscillators. We precisely characterize the interplay between mutual information, synchronization, and…
We study thermal transport in a chain of coupled atoms, which can vibrate in longitudinal as well as transverse directions. The particles interact through anharmonic potentials upto cubic order. The problem is treated quantum mechanically.…
Phonon-phonon anharmonic effects have a strong influence on the phonon spectrum; most prominent manifestation of these effects are the softening (shift in frequency) and broadening (change in FWHM) of the phonon modes at finite temperature.…
There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…
We present computations of the thermal Hall coefficient of phonons scattering off a defect with multiple energy levels. Using a microscopic formulation based on the Kubo formula, we find that the leading contribution perturbative in the…
We investigate the influence of vibrational phonon modes on the entanglement through a quantum dot molecule under the bias voltage-driven field. The molecular quantum dot system can be realized by coupled quantum dots in the middle of the…
The calculations of thermal conductivity requires to know anharmonic properties of the crystal. For this purpose a non-perturbative anharmonic theory is applied, which do not make use of the potential energy expansion over atomic…
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
We describe a method for the calculation of accurate energy eigenvalues and expectation values of observables of separable quantum-mechanical models. We discuss the application of the approach to one-dimensional anharmonic oscillators with…
We investigate the thermopower of single molecules weakly coupled to metallic leads. We model the molecule in terms of the relevant electronic orbitals coupled to phonons corresponding to both internal vibrations and to oscillations of the…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…