Related papers: Vibrational transition moments of CH$_4$ from firs…
We extend the theory of dipole moments in crystalline insulators to higher multipole moments. In this paper, we expand in great detail the theory presented in Ref. 1, and extend it to cover associated topological pumping phenomena, and a…
We consider the dynamical properties of a simple model of vibrational surface modes. We obtain the exact spectrum of surface excitations and discuss their dynamical features. In addition to the usually discussed localized and oscillatory…
We utilize the gradient flow to define and calculate electric dipole moments induced by the strong QCD $\theta$-term and the dimension-6 Weinberg operator. The gradient flow is a promising tool to simplify the renormalization pattern of…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost…
Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling…
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common…
The possibility of laser cooling and the presence of closely spaced rovibrational doublets make polyatomic molecules an attractive platform for the $\mathcal{P}$, $\mathcal{T}$-violation searches. We study the spectrum of the lowest…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
We present a comprehensive study of the electronic transitions in neutral cadmium (Cd I) with a focus on forbidden transitions, motivated by recent advances in laser technology and the growing relevance of cadmium in quantum gas research,…
Energies, transition rates, and electron electric dipole moment (EDM) enhancement factors are calculated for low-lying states of Ce IV and Pr V using relativistic many-body perturbation theory. This study is related to recent investigations…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
The Lambda-doublet transitions in CH at 3.3 and 0.7 GHz are unusually sensitive to variations in the fine-structure constant and the electron-to-proton mass ratio. We describe methods used to measure the frequencies of these transitions…
The ^1{\Sigma}^+ electronic ground states of MgLi^+ and CaLi^+ molecular ions are investigated for their spectroscopic constants and properties such as the dipole- and quadrupole moments, and static dipole polarizabilities. The quadrupole…
The chromoelectric dipole moment of the top quark is calculated in a model with a vector like multiplet which mixes with the third generation in an extension of the MSSM. Such mixings allow for new CP violating phases. Including these new…
Electronic structure of HCl+ and HBr+ molecular ions is calculated using the symmetry-adapted-cluster configuration interaction (SAC-CI) method. In this paper, we analyse dipole moments (DM) for a series of low-lying six 2Pi-states and…
We report experimental evidence for a crossover between a liquid-like state and a gas-like state in fluid methane (CH4). This crossover is observed in all of our experiments, up to 397 K temperature; 2.1 times the critical temperature of…
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,…
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio coupled cluster singles and doubles (CCSD) treatment paired…