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O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

Abstract : We propose a new strategy to solve the Many-Body Dispersion (MBD) model by Tkatchenko, DiStasio Jr. and Ambrosetti. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within the context of O(N) Density Functional Theory (DFT). First, in order to generate the required frequency-dependent screened polarizabilities, we introduce an efficient solution to the Dyson-like self-consistent screening equations. The scheme reduces the number of variables and, coupled to a DIIS extrapolation, exhibits linear-scaling performances. Second, we apply a stochastic Lanczos trace estimator resolution to the equations evaluating the many-body interaction energy of coupled quantum harmonic oscillators. While scaling linearly, it also enables communication-free pleasingly-parallel implementations. As the resulting O(N) stochastic massively parallel MBD approach is found to exhibit minimal memory requirements, it opens up the possibility of computing accurate many-body van der Waals interactions of millions-atoms’ complex materials and solvated biosystems with computational times in the range of minutes.
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https://hal.archives-ouvertes.fr/hal-03501135
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Thursday, December 23, 2021 - 7:29:39 AM
Last modification on : Wednesday, November 9, 2022 - 4:47:08 PM

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Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal. O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems. Journal of Chemical Theory and Computation, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩. ⟨hal-03501135⟩

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