Related papers: Semiclassical vibrational spectroscopy with Hessia…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
Molecular vibrational spectroscopy with the scanning tunneling microscope is feasible but usually detects few vibrational modes. We harness sharp Yu-Shiba-Rusinov (YSR) states observed from molecules on a superconductor to significantly…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
We study the spectrum of vibrational modes in metal nanoparticles with a dielectric core. Vibrational modes are excited by the rapid heating of the particle lattice that takes place after laser excitation, and can be monitored by means of…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…
Computing resonance and anti-resonance backbone curves in complex nonlinear mechanical systems is of high engineering relevance but remains computationally challenging, especially for large finite-element (FE) models. Existing…
A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature,…
This paper proposes an efficient semi-analytical method using auxiliary sine series for transverse vibration and sound radiation of a thin rectangular plate with edges elastically restrained against translation and rotation. The…
$Aims.$ We present a database of 43,340 atmospheric models ($\sim$80,000 models at the conclusion of the project) for stars with stellar masses between 9 and 120 $M_{\odot}$, covering the region of the OB main-sequence and Wolf-Rayet (W-R)…
The photon flux resulting from high-energy electron beam interactions with high field systems, such as in the upcoming FACET-II experiments at SLAC National Accelerator Laboratory, may give deep insight into the electron beam's underlying…
We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio…
The dissociation of methane on transition metals is an important reaction in catalysis. It is the rate limiting step in steam reforming to produce syngas. Molecular beam experiments have shown that the energy in the internal vibrations are…
Implicit particle filtering is a sequential Monte Carlo method for data assim- ilation, designed to keep the number of particles manageable by focussing attention on regions of large probability. These regions are found by min- imizing, for…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Axion-like particles and similar new pseudoscalar as well as vector bosons coupled to nucleons and electrons are predicted to lead to spin-dependent forces in atoms and ions. We argue that hyperfine structure measurements in hydrogen- and…
A comprehensive numerical investigation has been conducted on the angular distribution and spectrum of radiation emitted by 855 MeV electron and positron beams while traversing a 'quasi-mosaic' bent silicon (111) crystal. This interaction…
Given an optimization problem, the Hessian matrix and its eigenspectrum can be used in many ways, ranging from designing more efficient second-order algorithms to performing model analysis and regression diagnostics. When nonlinear models…