TY - JOUR
T1 - Mapping continuous potentials to discrete forms
AU - Thomson, Chris
AU - Lue, L.
AU - Bannerman, Marcus N.
PY - 2014/1/15
Y1 - 2014/1/15
N2 - The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum number of discontinuities. This allows the event-driven molecular dynamics technique to be efficiently applied to the wide range of continuous force models available in the literature, and facilitates a direct comparison of event-driven and time-driven molecular dynamics. The performance of the proposed conversion techniques are evaluated through application to the Lennard-Jones model. A surprising linear dependence of the computational cost on the number of discontinuities is found, allowing accuracy to be traded for speed in a controlled manner. Excellent agreement is found for static and dynamic properties using a relatively low number of discontinuities. For the Lennard-Jones potential, the optimized discrete form outperforms the original continuous form at gas densities but is significantly slower at higher densities.
AB - The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum number of discontinuities. This allows the event-driven molecular dynamics technique to be efficiently applied to the wide range of continuous force models available in the literature, and facilitates a direct comparison of event-driven and time-driven molecular dynamics. The performance of the proposed conversion techniques are evaluated through application to the Lennard-Jones model. A surprising linear dependence of the computational cost on the number of discontinuities is found, allowing accuracy to be traded for speed in a controlled manner. Excellent agreement is found for static and dynamic properties using a relatively low number of discontinuities. For the Lennard-Jones potential, the optimized discrete form outperforms the original continuous form at gas densities but is significantly slower at higher densities.
KW - mapping
KW - continuous potentials
KW - discrete forms
KW - particle simulation
KW - Lennard-Jones potential
UR - http://www.scopus.com/inward/record.url?scp=84893339933&partnerID=8YFLogxK
UR - http://scitation.aip.org/content/aip/journal/jcp
U2 - 10.1063/1.4861669
DO - 10.1063/1.4861669
M3 - Article
AN - SCOPUS:84893339933
SN - 0021-9606
VL - 140
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
M1 - 034105
ER -