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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Journal of Chemical Physics, American Institute of Physics, 2014, 140 (18), 〈10.1063/1.4849416〉
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https://hal.univ-lorraine.fr/hal-01521185
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Soumis le : jeudi 11 mai 2017 - 15:29:20
Dernière modification le : jeudi 11 janvier 2018 - 06:23:18

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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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