相关论文: DynaPhoPy: A code for extracting phonon quasiparti…

At micro- to nano-scales, classical size effects in heat conduction play an important role in suppressing the thermal transport process. Such effects occur when the characteristic lengths become commensurate to the mean free paths (MFPs) of…

We present a study of Sisyphus cooling of molecules: the scattering of a single-photon remove a substantial amount of the molecular kinetic energy and an optical pumping step allow to repeat the process. A review of the produced cold…

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…

Molecular dynamics simulations have been performed to understand true atomic resolution, which has been observed on the Si(111)-7$\times$7 surface by dynamic force microscopy in ultra high vacuum(UHV). Stable atomic-scale contrast is…

We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…

We demonstrate that the Dynamic Mode Decomposition technique can effectively reduce the amount of noise in Dispersive Fourier Transform dataset; and allow for finer quantitative analysis of the experimental data. We therefore were able to…

We present a fully quantum theory describing the cooling of a cantilever coupled via radiation pressure to an illuminated optical cavity. Applying the quantum noise approach to the fluctuations of the radiation pressure force, we derive the…

We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…

A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…

Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…

We investigate the behaviour of the lowest nonhydrodynamic modes in a class of holographic models which exhibit an equation of state closely mimicking the one determined from lattice QCD. We calculate the lowest quasinormal mode frequencies…

We compare the Frequency-Resolved Frozen Phonon Multislice (FRFPMS) method, introduced in Phys. Rev. Lett. 124, 025501 (2020), with other theoretical approaches used to account for the inelastic scattering of high energy electrons, namely…

Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (\alpha-MoO_3) are currently the focus of intense research efforts due to their extreme subwavelength field…

Motivated by the negative thermal expansion observed for silicon between 20 K and 120 K, we present first an ab initio study of the volume dependence of interatomic force constants, phonon frequencies of TA(X) and TA(L) modes, and of the…

We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom…

Semiconductor materials are the foundation of modern electronics, and their functionality is dictated by the interactions between fundamental excitations occurring on (sub-)picosecond timescales. Using time-resolved Raman spectroscopy and…

Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale…

We present a new method for calculating linear cosmic microwave background (CMB) anisotropy spectra based on integration over sources along the photon past light cone. In this approach the temperature anisotropy is written as a time…

Phonon decoherence determines the characteristic timescales over which coherent lattice vibrations decay, making it a crucial process for understanding the non-equilibrium dynamics of crystal lattices after excitation by a pump pulse. Here,…

On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…