Related papers: An optimized algebraic basis for molecular potenti…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic…
Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
The Variational Method is applied within the context of Supersymmetric Quantum Mechanics to provide information about the energy and eigenfunction of the lowest levels of a Hamiltonian. The approach is illustrated by the case of the Morse…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
In this paper we discuss the Morse potential on a quantum computer. The Morse potential is useful to describe diatomic molecules and has a finite number of bound states which can be measured through spectroscopy. It is also a example of an…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…