Related papers: Capturing anharmonic effects in single vibronic le…
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is…
Let $H_0$ be a purely absolutely continuous selfadjoint operator acting on some separable infinite-dimensional Hilbert space and $V$ be a compact non-selfadjoint perturbation. We relate the regularity properties of $V$ to various spectral…
We consider high-frequency local vibrations anharmonically coupled with low-frequency modes in a planar lattice of adsorbed molecules. The effect of lateral intermolecular interactions on the spectral line shape for local vibrations is…
Vibrational spectroscopy, comprised of infrared absorption and Raman scattering spectroscopy, is widely used for label-free optical sensing and imaging in various scientific and industrial fields. The group theory states that the two…
Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for…
Highly nonlinear optical phenomena can provide access to properties of electronic systems which are otherwise difficult to access through conventional linear optical spectroscopies. In particular, high harmonic generation (HHG) in…
The underlying dielectric properties of materials, intertwined with intriguing phenomena such as topological polariton modes and anisotropic thermal conductivities, stem from the anisotropy in atomic vibrations. Conventionally, X-ray…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
High harmonic emissions from crystalline solids contain rich information on the dynamics of electrons driven by intense infrared laser fields and have been intensively studied owing to their potential use as a probe of microscopic…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
We study the ability of variational approaches based on self-consistent mean-field and beyond-mean-field methods to reproduce exact energies and electromagnetic properties of the nuclei defined within the $sd$-shell valence space using the…
The time evolution of anharmonic molecular wave packets is investigated under the influence of the environment consisting of harmonic oscillators. These oscillators represent photon or phonon modes and assumed to be in thermal equilibrium.…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…
We present a novel ab-initio single-electron approach to correlated electron dynamics in strong laser fields. By writing the electronic wavefunction as a product of a marginal one-electron wavefunction and a conditional wavefunction, we…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the…
High-order methods offer superior dispersion and dissipation properties compared to low-order schemes but require robust stabilization for discontinuities. To ensure stability, local artificial viscosity is common, but often degrades…