Absorbing boundary conditions for molecular dynamics and multiscale modeling

Journal Article · Sun Dec 31 23:00:00 EST 2006 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.76.144111· OSTI ID:932028

Namilae, Sirish ^[1]; Nicholson, Don M ^[1]; Nukala, Phani K ^[1]; Gao, Carrie Y ^[1]; Osetskiy, Yury N ^[1]; Keffer, David J ^[1]

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1. ORNL

We present an application of differential equation based local absorbing boundary conditions to molecular dynamics. The absorbing boundary conditions result in the absorption of the majority of waves incident perpendicular to the bounding surface. We demonstrate that boundary conditions developed for the wave equation can be applied to molecular dynamics. Comparisons with damping material boundary conditions are discussed. The concept is extended to the formulation of an atomistic-continuum multiscale scheme with handshaking between the regions based on absorbing boundary conditions. The multiscale model is effective in minimizing spurious reflections at the interface.

• Research Organization: Oak Ridge National Laboratory (ORNL); Center for Computational Sciences
• Sponsoring Organization: ORNL LDRD Director's R&D; SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 932028
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 76
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
99 GENERAL AND MISCELLANEOUS
ABSORPTION
BOUNDARY CONDITIONS
DAMPING
DIFFERENTIAL EQUATIONS
MOLECULAR DYNAMICS METHOD
WAVE EQUATIONS