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Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer

Abstract : A new ab initio approach is introduced to compute the correlation energy within the adiabatic connection fluctuation dissipation theorem in the random phase approximation. First, an optimally small basis set to represent the response functions is obtained by diagonalizing an approximate dielectric matrix containing the kinetic energy contribution only. Then, the Lanczos algorithm is used to compute the full dynamical dielectric matrix and the correlation energy. The convergence issues with respect to the number of empty states or the dimension of the basis set are avoided and the dynamical effects are easily kept into account. To demonstrate the accuracy and efficiency of this approach the binding curves for three different configurations of the benzene dimer are computed: T-shaped, sandwich, and slipped parallel.
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https://hal.univ-lorraine.fr/hal-01521185
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Submitted on : Thursday, May 11, 2017 - 3:29:20 PM
Last modification on : Tuesday, May 18, 2021 - 11:06:05 AM

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Dario Rocca. Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (18), ⟨10.1063/1.4849416⟩. ⟨hal-01521185⟩

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