Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2023

Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm

Résumé

We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulation, which is only possible due to the Stochastic Lanczos' reliance on matrix-vector products, introduces generalized dipoles and fields. These key quantities allow for a state-of-the-art treatment of periodic boundary conditions via the O(Nlog(N)) Smooth Particle Mesh Ewald (SPME) approach which uses efficient fast Fourier transforms. This SPME-Lanczos algorithm drastically outperforms the standard replica method which is affected by a slow and conditionally convergence rate that limits an efficient and reliable inclusion of long-range periodic boundary conditions interactions in many-body dispersion modelling. The proposed algorithm inherits the embarrassingly parallelism of the original Stochastic Lanczos scheme, thus opening up for a fully converged and efficient periodic boundary condition treatment of MBD approaches.

Dates et versions

hal-04153125 , version 1 (06-07-2023)

Identifiants

Citer

Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal. Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm. Journal of Chemical Physics, 2023, 159 (15), pp.154109. ⟨10.1063/5.0166476⟩. ⟨hal-04153125⟩
14 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More