Related papers: Perspective: Accurate ro-vibrational calculations …
Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 mm) observed in or towards astronomical objects is a vital link…
In this contribution, I review some of the latest advances in calculational techniques in theoretical particle physics. I focus, in particular, on their application to the calculation of highly non-trivial scattering processes, which are…
A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of $J$ almost up to 100,…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…
Quantum mechanical wave functions have phases. These phases either initial or acquired during time evolution usually do not enter the final expressions for observable physical quantities. Nevertheless in many cases the observable physical…
The nuclear wobbling motion is studied from a microscopic viewpoint. It is shown that the expressions not only of the excitation energy but also of the electromagnetic transition rate in the microscopic RPA framework can be cast into the…
Neutrino-nucleus cross section uncertainties are expected to be a dominant systematic in future accelerator neutrino experiments. The cross sections are determined by the linear response of the nucleus to the weak interactions of the…
Ordinary differential equations are widely-used in the field of systems biology and chemical engineering to model chemical reaction networks. Numerous techniques have been developed to estimate parameters like rate constants, initial…
High-precision variational calculations of the operators for the relativistic corrections in the leading $m\alpha^4$ order are presented. The ro-vibrational states in the range of the total orbital angular momentum $L\!=\!0\!-\!4$ and…
A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wave functions and are capable of achieving very high accuracy. The…
Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, $^{226}$RaF and radium cation, $^{226}$Ra$^+$, are reported. The considered transition $X~^2\Sigma_{1/2} \to A~^2\Pi_{1/2}$ in RaF is one of…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Short intense laser pulses are routinely used to induce rotational wave packet dynamics of molecules. Ro-vibrational wave packet dynamics has been explored comparatively infrequently, focusing predominantly on extremely light and rigid…
Quantum computing, with its potential to enhance various machine learning tasks, allows significant advancements in kernel calculation and model precision. Utilizing the one-class Support Vector Machine alongside a quantum kernel, known for…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource, beyond the role as a mediator for entangling quantum operations on internal degrees of freedom, because of the large available…