Related papers: A comparison between algebraic models of molecular…
We present an algebraic U(7) model for baryons which encompasses both single-particle and collective forms of quark dynamics. The mass operator by construction preserves the permutation symmetry between identical quarks. The underlying…
Benchmarks of molecular machine learning models often treat the molecular representation as a neutral input format, yet the representation defines the syntax of validity, edit operations, and invariances that models implicitly learn. We…
The stretching and bending vibrations of methane are studied in a local anharmonic model of molecular vibrations. The use of symmetry-adapted operators reduces the eigenvalue problem to block diagonal form. For the 44 observed energies we…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
We introduce a combination of coherent states as variational test functions for the atomic and radiation sectors to describe a system of Na three- level atoms interacting with a one-mode quantised electromagnetic field, with and without the…
Calibration refers to the estimation of unknown parameters which are present in computer experiments but not available in physical experiments. An accurate estimation of these parameters is important because it provides a scientific…
Quantum Algebras (q-algebras) are used to describe interactions between fermions and bosons. Particularly, the concept of a su_q(2) dynamical symmetry is invoked in order to reproduce the ground state properties of systems of fermions and…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the…
A non-Hermitian generalized oscillator model, generally known as the Swanson model, has been studied in the framework of R-deformed Heisenberg algebra. The non-Hermitian Hamiltonian is diagonalized by generalized Bogoliubov transformation.…
Qualitatively different systems of molecular energy bands are studied on example of a parametric family of effective Hamiltonians describing rotational structure of triply degenerate vibrational state of a cubic symmetry molecule. The…
A periodic linear graph operator acts on states (functions) defined on the vertices of a graph equipped with a free translation action. Fourier transform with respect to the translation group reveals the central spectral objects, Bloch and…
Mass spectrometry, especially so-called tandem mass spectrometry, is commonly used to assess the chemical diversity of samples. The resulting mass fragmentation spectra are representations of molecules of which the structure may have not…
The rotational invariance under the usual physical angular momentum of the SUq(2) Hamiltonian for the description of rotational molecular spectra is explicitly proved and a connection of this Hamiltonian to the formalism of Amal'sky is…
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual…