Related papers: VIBFREQ1295: A New Database for Vibrational Freque…
In this paper we present the results of the first low frequency all-sky search of continuous gravitational wave signals conducted on Virgo VSR2 and VSR4 data. The search covered the full sky, a frequency range between 20 Hz and 128 Hz with…
$Aims.$ 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)…
Multiscale modeling, which integrates material properties from ab initio calculations into continuum-scale simulations, is a promising strategy for optimizing semiconductor devices. However, a key challenge remains: while ab initio methods…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
Virtual cell (VC) models aim to predict cellular responses to any perturbations in silico and have emerged as a promising approach for drug discovery and precision medicine. Yet, a clear gap still remains: while models routinely reported…
Structural health monitoring plays a critical role in ensuring structural safety by analyzing vibration responses from engineering systems. This paper proposes a Spectro-Temporal Alignment framework and a Hybrid Spectro-Temporal Fusion…
\textquotedblleft Stark" broadening theories and calculations have been extensively developed for about 50 years and can now be applied to many needs, especially for accurate spectroscopic diagnostics and modeling. This requires the…
Deep learning models have driven significant progress in predicting protein function and interactions at the protein level. While these advancements have been invaluable for many biological applications such as enzyme engineering and…
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface…
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…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter…
Quantum computers promise scalable treatments of electronic structure, yet applying variational quantum eigensolvers (VQE) on realistic drug-like molecules remains constrained by the performance limitations of near-term quantum hardwares. A…
We describe a possible new technique for precise wavelength calibration of high-resolution astronomical spectrographs using femtosecond-pulsed mode-locked lasers controlled by stable oscillators such as atomic clocks. Such `frequency combs'…
A phenomenological approach to the stretching mode vibrational frequencies of defects in semiconductors is proposed. A novel quantum scale is defined in terms of the first principles pseudopotential based orbital radius and the principal…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
We present simulations and a theoretical treatment of vertically vibrated granular media. The systems considered are confined in narrow quasi-two-dimensional and quasi-one-dimensional (column) geometries, where the vertical extension of the…
We construct efficient banks of templates suitable for all-sky narrow-band searches of almost monochromatic gravitational waves originating from spinning neutron stars in our Galaxy in data collected by interferometric detectors. We…
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…
Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of mechanistic potentials. However, the…
We present a foundation model for exascale molecular dynamics simulations by leveraging an E(3) equivariant network architecture (Allegro) and a set of large-scale organic and inorganic materials datasets merged by Total Energy Alignment…