Related papers: Potential energy curves of molecular nitrogen up t…
The potential energy curves of P2 and P2+ have been calculated using an approximate, albeit strictly N-representable, energy functional of the one-particle reduced density matrix: PNOF5. Quite satisfactory accord is found for the…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
The high resolution rovibronic line list of MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction plus Davidson correction (MRCI+Q) and…
In this paper we report calculations of potential energy curves in the $1.2 a.u.\le R\le100 a.u.$ range at Multireference Configuration Interaction (MRCI) level for doubly excited states of the H$_2$ molecule. We have focused on the $Q_2$…
We describe a modification of the inverted perturbation approach method allowing to construct physically sensible potential energy curves for electronic states of diatomic molecules even when some parts of the potential are not adequately…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…
This work examines optimized strategies for the preparation of single molecular ions in well-defined rotational quantum states in an ion trap with the example of the molecular nitrogen ion N2+. It advances a two-step approach consisting of…
We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…
We investigate the formation of multiple-core-hole states of molecular nitrogen interacting with a free-electron laser pulse. We obtain bound and continuum molecular orbitals in the single-center expansion scheme and use these orbitals to…
This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related approaches of multichannel…
We calculate ionization energies and fundamental vibrational transitions for H$_2^+$, D$_2^+$, and HD$^+$ molecular ions. The NRQED expansion for the energy in terms of the fine structure constant $\alpha$ is used. Previous calculations of…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
The concept of machine learning configuration interaction (MLCI) [J. Chem. Theory Comput. 2018, 14, 5739], where an artificial neural network (ANN) learns on the fly to select important configurations, is further developed so that accurate…
We develop a mathematical model for the energy landscape of polyhedral supramolecular cages recently synthesized by self-assembly [Sun et al., Science 2010]. Our model includes two essential features of the experiment: (i) geometry of the…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential towards this end,…
Combined relativistic configuration interaction and many-body perturbation calculations are performed for the 359 fine-structure levels of the $2s^2 2p^3$, $2s 2p^4$, $2p^5$, $2s^2 2p^2 3l$, $2s 2p^3 3l$, $2p^4 3l$, and $2s^2 2p^2 4l$…
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…