Related papers: Nuclear-electronic orbital second-order coupled cl…
We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide, YO. The study considers the six lowest doublet states, $X\,{}^{2}\Sigma^{+}$, $A\,{}^{2}\Pi$, $C\,{}^{2}\Pi$, $A'\,{}^{2}\Delta$,…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
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…
By using bare Argonne V4' (AV4'), V6' (AV6'), and V8' (AV8') nucleon-nucleon (NN) interactions respectively, the nuclear equations of state (EOSs) for neutron matter are calculated with the unitary correlation operator and high-momentum…
OCS is an ideal probe for quantum solvation effects in cold helium clusters. He2-OCS is the "second step" in going from a single OCS molecule to a large doped superfluid helium cluster. Here assignment of the spectrum of He2-OCS is…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects…
Recent radio frequency scanning tunneling spectroscopy (rf-STS) experiments have demonstrated nuclear and electron spin excitations up to $\pm12\hbar$ in a single molecular spin quantum dot (qudot). Despite the profound experimental…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
As a fundamental process in atomic physics, charge exchange relies on quantum state-resolved data that is crucial for various fields such as astrophysics and plasma physics. However, there remains a g in the research on multi-electron…
We present a novel approach for efficient preparation of electronic ground states, leveraging the optimizer ExcitationSolve [J\"ager et al., Comm. Phys. (2025)] and established variational quantum eigensolver-based operator selection…
With the local resonant interaction between a nitrogen-vacancy-center ensemble (NVE) and a superconducting coplanar resonator, and the single-qubit operation, we propose two protocols for the state transfer between two remote NVEs and for…
Alkaline-earth-like~(AEL) atoms with two valence electrons and a nonzero nuclear spin can be excited to Rydberg state for quantum computing. Typical AEL ground states possess no hyperfine splitting, but unfortunately a GHz-scale splitting…
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
Excited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study, we have thoroughly studied collision…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
We study the symmetric nuclear matter using bare nucleon-nucleon ($NN$) interactions with finite particle-number approach within finite cubic boxes. Due to the $NN$ correlations originating from bare $NN$ interaction, two nucleons can be…