相关论文: High-Throughput Computation of Anharmonic Low-Freq…
In this paper, we report high-precision absolute distance and vibration measurements performed with frequency scanned interferometry using a pair of single-mode optical fibers. Absolute distance was determined by counting the interference…
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 here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…
The abrupt loss of mechanical stability of two-dimensional graphene-type crystals at a certain transition temperature is described. At this temperature, the graphene state with practically zero-speed bending sound and developed bending…
Vibrational-encoded fluorescence spectro-microscopies are emerging as powerful tools for studying molecular vibrations with the unparalleled sensitivity of fluorescence spectroscopy. We recently described one such technique, termed…
The acoustic wave-propagation without mean flow and heat flux can be described in terms of velocity and pressure by the compressible nonlinear Navier-Stokes equations, where boundary layers appear at walls due to the viscosity and a…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
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…
Unbiased, label-free proteomics is becoming a powerful technique for measuring protein expression in almost any biological sample. The output of these measurements after preprocessing is a collection of features and their associated…
The frequency-dependent attenuation of broadband acoustics is often confronted in many different areas. However, the related time domain simulation is rarely found in literature due to enormous technical difficulty. The currently popular…
The dynamic behavior of AFM is studied taking into account the nonlinear interaction forces between probe and sample. The exerted forces on the free end of micro-beam are simulated with the third degree polynomial. The effect of some…
Information from frequency bands in biomedical time series provides useful summaries of the observed signal. Many existing methods consider summaries of the time series obtained over a few well-known, pre-defined frequency bands of…
Classical sampling is based on acquiring signal amplitudes at specific points in time, with the minimal sampling rate dictated by the degrees of freedom in the signal. The samplers in this framework are controlled by a global clock that…
Ultrafast lasers have become one of the most powerful tools in coherent nonlinear optical spectroscopy. Short pulses enable direct observation of fast molecular dynamics, whereas broad spectral bandwidth offers ways of controlling nonlinear…
We explore the capabilities of the frequency-resolved frozen phonon multislice method introduced in Phys. Rev. Lett. 124, 025501 (2020) to model inelastic vibrational scattering in transmission electron microscopy. We review the method in…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
Flow matching models have emerged as a powerful framework for realistic image generation by learning to reverse a corruption process that progressively adds Gaussian noise. However, because noise is injected in the latent domain, its impact…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…