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Shi-Lin Hu, Zeng-Xiu Zhao and Ting-Yun Shi B-spline one-center method for molecular Hartree–Fock calculations International Journal of Quantum Chemistry 114

Version of Record online: 21 NOV 2013 | DOI: 10.1002/qua.24582

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Time-dependent Hartree–Fock (TDHF) shows promises of simulating electron dynamics of extended systems and the response of all electrons in strong laser fields. Expanding the radial and angular wavefunction by B-splines, within the framework of the one-center method, improves the convergence for typical diatomic molecules, and lays the foundation for the development of TDHF. This approach is tested in the study of ionization dynamics of H2 in an intense laser field.

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