O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
| Autor: | Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal |
|---|---|
| Přispěvatelé: | Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Physique et Théorique (IP2CT), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Biomedical Engineering [Austin], University of Texas at Austin [Austin], European Project: 810367,EMC2(2019) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, 2022, 8 (3), pp.1633-1645. ⟨10.1021/acs.jctc.1c01291⟩ |
| ISSN: | 1549-9618 1549-9626 |
| DOI: | 10.1021/acs.jctc.1c01291⟩ |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|