Related papers: Spectroscopy of YO from first principles
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Using the polarisation labelling spectroscopy, we performed the detailed analysis of the level structure of excited electronic states of the $^{39}$KCs molecule in the excitation energy interval between 17500~cm$^{-1}$ and 18600~cm$^{-1}$…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
We present a general theoretical treatment and calculations of the fine and hyperfine structures in the spectra of high-$n$ molecular Rydberg states in static uniform electric fields. The treatment combines (i) multichannel quantum-defect…
The polarized Raman scattering spectra from freshly cleaved $ab$, $ac$, and $bc$ surfaces of high quality twin free YBa$_2$Cu$_3$O$_{6.5}$ (Ortho-II) single crystals ($T_c$=57.5 K and $\Delta T = 0.6$ K) were studied between 80 and 300 K.…
Ultracold diatomic molecules find application in quantum studies ranging from controlled chemistry and precision measurement physics to quantum many-body simulation and potentially quantum computing. Accurate knowledge of molecular…
We investigate the fine and spin structure of ultralong-range Rydberg molecules exposed to a homogeneous magnetic field. Each molecule consists of a $^{87}$Rb Rydberg atom whose outer electron interacts via spin-dependent $s$- and p-wave…
We present relativistic many-body perturbation theory plus configuration interaction (MBPT+CI) calculations of the lowest four excited states of Ni$^{12+}$, a promising candidate for highly charged ion (HCI) optical clocks. By combining the…
New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment.…
We examine spectral signatures of Rydberg atoms driven with near-resonant dual-tone radio-frequency (RF) fields in the regime of strong driving. We experimentally demonstrate and theoretically model a variety of nonlinear and multiphoton…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization potential (IP), double ionization potential (DIP), electron…
The low-lying excited states of $^{10}$Be and $^{12}$Be are investigated within a no-core Monte Carlo Shell Model (MCSM) framework employing a realistic potential obtained via the Unitary Correlation Operator Method. The excitation energies…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
We report on high-resolution optical spectroscopy of interacting bosonic $^{174}$Yb atoms in deep optical lattices with negligible tunneling. We prepare Mott insulator phases with singly- and doubly-occupied isolated sites and probe the…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
Rapid progress in atomic, molecular, and optical (AMO) physics techniques enabled the creation of ultracold samples of molecular species and opened opportunities to explore chemistry in the ultralow temperature regime. In particular, both…
We use photo-electrons as a non-contact probe to measure local electrical potentials in a solid-oxide electrochemical cell. We characterize the cell in operando at near-ambient pressure using spatially-resolved X-ray photoemission…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…