Related papers: Semiclassical vibrational spectroscopy with Hessia…
Using the variational principle, we compute mass spectra and decay constants of ground state pseudoscalar and vector mesons in the light-front quark model (LFQM) with the QCD-motivated effective Hamiltonian including the hyperfine…
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…
We present results on simultaneous observations of Class~I methanol masers at 25, 36, and 44 GHz towards 22 Galactic targets carried out with the Effelsberg 100-m telescope. The study investigates relations between the hyperfine (HF)…
Considering the fact that, a wide range of variation in masses of various states of heavy pseudoscalar and vector mesons can be seen in different models and the experimental data on masses of many of these states is not yet currently…
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
We propose an iterative method for computing vibrational spectra that significantly reduces the memory cost of calculations. It uses a direct product primitive basis, but does not require storing vectors with as many components as there are…
It is shown that analysis of M\"{o}ssbaur spectra of a granulated medium, immersed into the epoxy resin without hardener, allows to study mechanical vibrations of granules. In our experiments, small particles of the potassium ferrocyanide…
The vibrational spectra of simple CH$_3^+$-Rg (Rg=He, Ne, Ar, Kr) complexes have been studied by vibrational configuration interaction (VCI) theory relying on multidimensional potential energy surfaces (PES) obtained from explicitly…
Accurate Hessian spectra of foundation models have remained out of reach, leading most prior work to rely on small models or strong structural approximations. We show that faithful spectral analysis of the true Hessian is tractable at…
Whilst there have been major advancements in the field of first order optimisation of deep learning models, where state of the art open source mixture of expert models go into the hundreds of billions of parameters, methods that rely on…
Glassy polymers are central to engineering applications, yet their viscoelastic response over broad frequency and temperature ranges remains difficult to characterize. We extend non-affine deformation theory by incorporating a…
In this article, a semianalytical approach for demonstrating elastic waves propagation in nanostructures has been presented based on the modified couple-stress theory including acceleration gradients. Using the experimental results and…
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…
By comparing photoemission spectroscopy with a non-perturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for…
We study dynamics of fermions loaded in an optical lattice with a superimposed parabolic trap potential. In the recent Hamburg experiments [J.Heinze et.al., Phys. Rev. Lett. 110, 085302 (2013)] on quantum simulation of photoconductivity, a…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…