Abstract
This paper presents a new approach to calculate adiabatic curves in quantum chemistry problem. Based on the Shifted Inverse, the proposed approach differs from the others especially because the initial guesses (eigenvectors and offsets) are not arbitrary. Instead, they are chosen in coherence with the Potencial Energy Surface and quantum number. Initial guesses are determined from the knowledge of experts about the problem under study. From the numerical experiments, it was noticed that the new approach has proved to be more efficient than the Divider and Conquer Method in cases where the problem requires that only some eigenvalues of interest need to be calculated, as often occurs in problems of quantum chemistry.
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de Santana, F.C.B., Duarte, A.A., Ragni, M., Bitencourt, A.C.P., Lepikson, H.A. (2016). New Approach to Calculate Adiabatic Curves of Bound States and Reactive Scattering in Quantum Chemistry Problems. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2016. ICCSA 2016. Lecture Notes in Computer Science(), vol 9786. Springer, Cham. https://doi.org/10.1007/978-3-319-42085-1_35
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DOI: https://doi.org/10.1007/978-3-319-42085-1_35
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