Quantum Simulations of the Ground State Electronic Structure of Diatomic Molecules.

Carl W. Greeff, R. N. Barnett, Willard R. Brown +2 more

Javier Aguilera-Fernández, H. R. Sadeghpour, Peter Schmelcher +1 more

We explore the electronic structure of ultralong-range penta-atomic Rydberg molecules from a merger of a Rydberg atom and two ground-state heteronuclear diatomic molecules. Our focus is on the interaction of $\mathrm{Rb}(23s$) and $\mathrm{Rb}(n=20$, $l\ensuremath{\ge}3$) Rydberg states with ground and rotationally excited KRb diatomic polar molecules. For symmetric and asymmetric configurations of the penta-atomic Rydberg molecule, we investigate the metamorphosis of the Born-Oppenheimer potential curves, essential for the binding of the molecule, with varying distance from the Rydberg core and analyze the alignment and orientation of the polar diatomic molecules.

Dmitry Yu. Zubarev, Brian M. Austin, William A. Lester

Alan Anaya-Morales, Francisco Delgado

Abstract Solving the electronic structure for multi-electronic systems is a hard problem. Even for small atoms and molecules, approximations have to be made in order to solve numerically the Schrödinger equation. Although different methods have been developed to take into account electron correlations, their computational cost reduces their feasibility. Quantum simulation provides an alternative to traditional computational methods for enquiring the electronic structure of molecules. Specifically, the Variational Quantum Eigensolver (VQE) algorithm provides a hybrid quantum-classical algorithm for the implementation on current near term quantum devices. In this work, we explore the implementation of VQE on Qiskit for calculating the ground-state energy of diatomic Hydrogen molecule.

Rosario González‐Férez, H. R. Sadeghpour, Peter Schmelcher

We explore the electronic structure and rovibrational properties of an ultralong-range triatomic Rydberg molecule formed by a Rydberg atom and a ground state heteronuclear diatomic molecule. We focus here on the interaction of a Rb( ) Rydberg atom with a KRb( N = 0) diatomic polar molecule. There is significant electronic hybridization with the Rb( n = 24, ) degenerate manifold. The polar diatomic molecule is allowed to rotate in the electric fields generated by the Rydberg electron and core as well as an external field. We investigate the metamorphosis of the Born–Oppenheimer potential curves, essential for the binding of the molecule, with varying electric field and analyze the resulting properties such as the vibrational structure and the alignment and orientation of the polar diatomic molecule.

Hamid Reza Naeij, Erfan Mahmoudi, Hossein Davoodi Yeganeh +1 more