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Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm.
- Source :
-
Journal of Chemical Physics . 2023, Vol. 159 Issue 15, p1-11. 11p. - Publication Year :
- 2023
-
Abstract
- 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 (N log (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 conditions treatment of MBD approaches. [ABSTRACT FROM AUTHOR]
- Subjects :
- *LANCZOS method
*ALGORITHMS
*DISPERSION (Chemistry)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 159
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 173158046
- Full Text :
- https://doi.org/10.1063/5.0166476