Related papers: A global potential energy surface and dipole momen…
A high-repetition-rate pulsed muon source operating at approximately 50\,kHz holds the potential to improve the sensitivity of various particle physics and material science experiments involving muons. In this article, we propose utilizing…
The paper demonstrates possibility of giant enhancement of Surface Enhanced Hyper Raman Scattering on the base of qualitative consideration of electromagnetic field near some models of rough metal surfaces and of some features of the dipole…
The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
A neural network-based machine learning potential energy surface (PES) expressed in a matrix product operator (NN-MPO) is proposed. The MPO form enables efficient evaluation of high-dimensional integrals that arise in solving the…
A new line list for H$_2$$^{16}$O is presented. This line list, which is called POKAZATEL, includes transitions between rotation-vibrational energy levels up to 41000 cm$^{-1}$ in energy and is the most complete to date. The potential…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the…
Collisional (de-)excitation of H$_{2}$ by helium plays an important role in the thermal balance and chemistry of various astrophysical environments, making accurate rate coefficients essential for the interpretation of observations of the…
An innovative approach: MSS - the Method of Spectra Superposition for high energy-resolution (Delta-E) studies on any accelerator of nuclear reactions at fixed targets by magnetic spectrometers, has been invented. For thin targets MSS…
Using a recently developed impurity solver we exemplify how dynamical mean field theory captures band excitations, resonances, edge singularities and excitons in core level x-ray absorption (XAS) and core level photo electron spectroscopy…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…
Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
A measurement of the magnitude of the electric dipole moment of the electron (eEDM) larger than that predicted by the Standard Model (SM) of particle physics is expected to have a huge impact on the search for physics beyond the SM. Polar…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Dynamics of flexible molecules are often determined by an interplay between local chemical bond fluctuations and conformational changes driven by long-range electrostatics and van der Waals interactions. This interplay between interactions…
In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy.…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…