Related papers: Semiclassical vibrational spectroscopy with Hessia…
This paper presents a hierarchical Bayesian modeling framework for the uncertainty quantification in modal identification of linear dynamical systems using multiple vibration data sets. This novel framework integrates the state-of-the-art…
The dynamics of molecular clouds is characterized by supersonic random motions in the presence of a magnetic field. We study this situation using numerical solutions of the three-dimensional compressible magneto-hydrodynamic (MHD) equations…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…
The present paper is the first of two articles aimed at constructing $n$-degree-of-freedom Hamiltonian systems by an algebraic approach. In molecular spectroscopy, the construction of vibrational Hamiltonian for strongly excited molecular…
The detection of very high-energy (VHE) gamma rays from the active galaxy M87 by LHAASO, showing a possible spectral hardening around $20$ TeV, motivates the search for new physics beyond standard emission models. One promising candidate is…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
A scanning tunneling microscope is used to generate the electroluminescence of phthalocyanine molecules deposited on NaCl/Ag(111). Photon spectra reveal an intense emission line at 1.9 eV that corresponds to the fluorescence of the…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)].…
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…
Coarse-grained (CG) molecular dynamics enables simulations of atomic systems such as biomolecules at timescales inaccessible to all-atom (AA) methods, but existing CG neural potentials trained via force matching capture only the gradient of…
In recent years, a great emphasis has been put on engineering the acoustic signature of vehicles that represents the overall comfort level for passengers. Due to highly uncertain behavior of production cars, probabilistic metamodels or…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational…
Progress in computing various meson-baryon scattering amplitudes is presented on a single ensemble from the Coordinated Lattice Simulations (CLS) consortium with $m_\pi=200$ MeV and $N_f=2+1$ dynamical fermions. The finite-volume L\"uscher…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the sampling from the Gibbs density of the…