Phonon absorbing boundary conditions for molecular dynamics

Guddati, Murthy N.; Thirunavukkarasu, Senganal

doi:10.1016/j.jcp.2009.07.033

Cited by 14 publications

(5 citation statements)

References 19 publications

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“…Building on this basic idea, it is possible to design PMDL for general discrete systems. More details can be found in [19,21].…”

Section: Appendix C: Perfectly Matched Discrete Layers : Extension Fomentioning

confidence: 99%

“…The timestepping for time domain is identical to the 1D case, except that the formulation is general a higher‐order (fourth order in this case) evolution equation . Again, we follow the same steps as in the 1D case and couple the PMDL dofs to the interior dofs by using Crank–Nicholson scheme and solve the final set of equations by using the constant average acceleration timestepping scheme.…”

Section: Extension To Higher Dimensionsmentioning

confidence: 99%

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A domain decomposition method for concurrent coupling of multiscale models

Thirunavukkarasu

Guddati

2012

Numerical Meth Engineering

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SUMMARY Motivated by atomistic‐to‐continuum coupling, we consider a fine‐scale problem defined on a small region embedded in a much larger coarse‐scale domain and propose an efficient solution technique on the basis of the domain decomposition framework. Specifically, we develop a nonoverlapping Schwarz method with two important features: (i) the use of an efficient approximation of the Dirichlet‐to‐Neumann map for the interface conditions; and (ii) the utilization of the inherent scale separation in the solution. The paper includes a detailed formulation of the proposed interface condition, along with the illustration of its effectiveness by using simple but representative numerical experiments. Copyright © 2012 John Wiley & Sons, Ltd.

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“…Building on this basic idea, it is possible to design PMDL for general discrete systems. More details can be found in [19,21].…”

Section: Appendix C: Perfectly Matched Discrete Layers : Extension Fomentioning

confidence: 99%

Section: Extension To Higher Dimensionsmentioning

confidence: 99%

A domain decomposition method for concurrent coupling of multiscale models

Thirunavukkarasu

Guddati

2012

Numerical Meth Engineering

Self Cite

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“…For planar boundaries, this derivation is particularly simple, and it can be implemented directly [10][11][12]. In this case, the BCs can also be approximated by minimizing the reflection coefficients [6,7,9,[13][14][15]. Another important application of these BCs can be found in multiscale models that involve MD and continuum models [16][17][18][19][20][21][22][23][24] to reduce the computational cost.…”

Section: Introductionmentioning

confidence: 99%

An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations

Yuan¹

2019

CiCP

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This paper presents an absorbing boundary condition for molecular dynamics simulations of materials defects. The purpose of the boundary condition is to eliminates spurious reflections of phonons at the boundary and minimize the finite size effect. In contrast to other existing methods, our emphasis is placed on the ease of implementation. In particular, we propose a method for which the implementation can be done within existing molecular dynamics code, and it is insensitive to lattice structure, the geometry and space dimension of the computational domain. To demonstrate the effectiveness, the results from two test problems are presented.

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“…They aim at dealing with various directional incidences. When lattice dynamics are under consideration, however, it may not be straightforward to extend these methods because of the discrete features and the dispersion . For instance, to treat the discrete waves, the perfectly matched layer method for continuous wave propagation has to be improved and further developed .…”

Section: Introductionmentioning

confidence: 99%

Matching boundary conditions for lattice dynamics

Wang

Tang

2012

Numerical Meth Engineering

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We design a class of accurate and efficient absorbing boundary conditions for molecular dynamics simulations of crystalline solids. In one space dimension, the proposed matching boundary conditions take the form of a linear constraint of displacement and velocity at atoms near the boundary, where the coefficients are determined by matching the dispersion relation with a minimal number of atoms involved. Bearing the nice features of compactness, locality, and high efficiency, the matching boundary conditions are then extended to treat the out-of-plane wave problems in the square lattice. We construct multidirectional absorbing boundary conditions via operator multiplications. Reflection coefficient analysis and numerical studies verify their effectiveness for spurious reflection suppression in all directions. Compact and local in both space and time, they are directly applicable to nonlinear lattices and multiscale simulations.The numerical solutions with sVIC1, sVIC2, and MBC1 are displayed in Figure 11. The wave profile evolves in several stages. For t < 20, the initial source splits into two humps, propagating to

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Phonon absorbing boundary conditions for molecular dynamics

Cited by 14 publications

References 19 publications

A domain decomposition method for concurrent coupling of multiscale models

A domain decomposition method for concurrent coupling of multiscale models

An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations

Matching boundary conditions for lattice dynamics

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