Related papers: phq: a Fortran code to compute phonon quasiparticl…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
In this paper, a variational perturbation scheme for nonrelativistic many-Fermion systems is generalized to a Bosonic system. By calculating the free energy of an anharmonic oscillator model, we investigated this variational expansion…
We present the finite amplitude method (FAM) for superfluid systems. A Hartree-Fock-Bogoliubov code may be transformed into a code of the quasi-particle-random-phase approximation (QRPA) with simple modifications. This technique has…
The ability to control phonons in solids is key for diverse quantum applications, ranging from quantum information processing to sensing. Often, phonons are sources of noise and decoherence, since they can interact with a variety of…
Efficient modeling of dispersive materials via time-domain simulations of the Maxwell equations relies on the technique of auxiliary differential equations. In this approach, a material's frequency-dependent permittivity is represented via…
Amorphous solids manifest puzzling effects of mysterious degrees of freedom that give rise to a heat capacity and phonon scattering in great excess over what would be expected for a solid that has a unique vibrational ground state. Of…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Resonances, also known as quasi normal modes (QNM) in the non-Hermitian case, play an ubiquitous role in all domains of physics ruled by wave phenomena, notably in continuum mechanics, acoustics, electrodynamics, and quantum theory. In this…
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,…
Nonlinear phononics holds the promise for controlling properties of quantum materials on the ultrashort timescale. Using nonequilibrium dynamical mean-field theory, we solve a model for the description of organic solids, where correlated…
We carry out a calculation of the phonon-drag contribution $S_g$ to the thermoelectric power of bulk semiconductors and quantum well structures for the first time using the balance equation transport theory extended to the weakly nonuniform…
The construction of positronium decay amplitudes is handled through the use of dispersion relations. In this way, emphasis is put on basic QED principles: gauge invariance and soft-photon limits (analyticity). A firm grounding is given to…
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudopotentials in a mixed-basis approach. Linear response theory…
The concept of quasiparticles in solid-state physics is an extremely powerful way to describe complex many-body phenomena in terms of single particle excitations. Introducing a simple particle such as electron, e, hole, h, or a phonon, p,…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
We make an intensive investigation of the soft mode at the quantum chromodynamics (QCD) critical point on the basis of the functional renormalization group (FRG) method in the local potential approximation. We calculate the spectral…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
In quantum technologies, point defects in semiconductors are becoming more significant. Understanding the frequency, intensity, and polarization of the zero phonon line is important. The last two properties are the subject of this paper. I…
We propose a symmetry-based framework for constructing effective harmonic phonon models using a symmetry-adapted multipole basis. By decomposing the force-constant matrix into bond-centered electric multipoles, we identify the minimal…
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations…