Energy-momentum conserving integration schemes for molecular dynamics
نویسندگان
چکیده
We address the formulation and analysis of energy momentum conserving time integration schemes in context particle dynamics, particular atomic systems. The article identifies three critical aspects these models that demand a careful when discretized: first, treatment periodic boundary conditions; second, approximations systems with three-body interaction forces; third, their extension to functional potentials. These issues, interplay Energy-Momentum integrators, are studied detail. Novel expressions for proposed numerical examples given illustrate performance.
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ژورنال
عنوان ژورنال: Computational Mechanics
سال: 2021
ISSN: ['0178-7675', '1432-0924']
DOI: https://doi.org/10.1007/s00466-020-01971-6