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Efficient Langevin dynamics for 'noisy' forces
- Source :
- The Journal of chemical physics. 152(16)
- Publication Year :
- 2020
-
Abstract
- Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stochastic approaches provide a gentler system-size dependency at the cost of introducing "noisy" forces, which could limit the efficiency of the sampling. When the forces are deterministic, the first-order Langevin dynamics (FOLD) offers efficient sampling by combining a well-chosen preconditioning matrix S with a time-step-bias-mitigating propagator [G. Mazzola and S. Sorella, Phys. Rev. Lett. 118, 015703 (2017)]. However, when forces are noisy, S is set equal to the force-covariance matrix, a procedure that severely limits the efficiency and the stability of the sampling. Here, we develop a new, general, optimal, and stable sampling approach for FOLD under noisy forces. We apply it for silicon nanocrystals treated with stochastic density functional theory and show efficiency improvements by an order-of-magnitude.
- Subjects :
- Condensed Matter - Materials Science
010304 chemical physics
General Physics and Astronomy
Propagator
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
Computational Physics (physics.comp-ph)
010402 general chemistry
01 natural sciences
0104 chemical sciences
0103 physical sciences
Density functional theory
Statistical physics
Physical and Theoretical Chemistry
Silicon nanocrystals
Langevin dynamics
Physics - Computational Physics
Scaling
Mathematics
Subjects
Details
- ISSN :
- 10897690
- Volume :
- 152
- Issue :
- 16
- Database :
- OpenAIRE
- Journal :
- The Journal of chemical physics
- Accession number :
- edsair.doi.dedup.....a0a22a21634d5afb076893cac210baae