Interaction potential for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A molecular-dynamics study of structural correlations

Vashishta, Priya; Kalia, Rajiv K.; Rino, José Pedro; Ebbsjö, Ingvar

doi:10.1103/physrevb.41.12197

Cited by 572 publications

(345 citation statements)

References 69 publications

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“…In the case of silica, we have investigated the behavior of molten, crystalline and amorphous states and also of permanently densified amorphous SiO 2 . The MD results for pair-distribution functions, static structure factors, vibrational densities of states, bond-angle distributions, and elastic moduli in crystalline and amorphous SiO 2 are in good agreement with experimental results [24][25][26]. The interatomic potential for silicon carbide is validated by comparing the MD results with experimental measurements of lattice constant, cohesive energy, elastic moduli (C 11 , C 12 , C 44 ), bulk modulus, and the phonon density-of-states of crystalline β-SiC.…”

Section: Molecular-dynamics Simulationssupporting

confidence: 71%

Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Kalia

Campbell

Chatterjee

et al. 2000

Computer Physics Communications

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Section: Molecular-dynamics Simulationssupporting

confidence: 71%

Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Kalia

Campbell

Chatterjee

et al. 2000

Computer Physics Communications

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“…FESR makes significantly fewer force calls than conventional classical/ab initio MD or other gradient-based methods. A comparison of the number of force calls relaxation between FESR and melt-quench MD (classical and ab initio) 25,26 can be found in Table I.…”

Section: Resultsmentioning

confidence: 99%

“…To estimate the overall computational cost of the method, we have calculated the total CPU time for several system sizes, and compared the results with those obtained from classical and ab initio MD simulations reported in 25,26 . In …”

Section: Resultsmentioning

confidence: 99%

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

2015

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We introduce a novel structural modeling technique: Force Enhanced Structural Refinement (FESR). The technique incorporates interatomic forces in Reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total-energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a-SiO2 and a-Si. The structural and electronic properties of the FESR models agree well with experimental neutron and x-ray diffraction data, and the results obtained from previous molecular-dynamics simulations of a-SiO2 and a-Si. We have shown that the method is more efficient than the conventional molecular-dynamics simulations via 'melt-quench'. The computational time in FESR has been observed to scale quadratically with the number of atoms.

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“…Specifically, we consider MD simulation of silica (SiO 2 ), which involves dynamic pair and triplet (n = 2 and 3) computations [4]. In this application, r cut-3 is smaller than r cut-2 , i.e., r cut-3 /r cut-2 ~ 0.47.…”

Section: Performance Benchmarksmentioning

confidence: 99%

“…In another (i.e. dynamic n-tuple computation), n-tuple lists within given interaction ranges are constructed at every simulation time step [3,4]. Recent advancements in chemically reactive MD simulations [5] have renewed interests in efficient implementation of dynamic n-tuple computation [6].…”

Section: Introductionmentioning

confidence: 99%

A scalable parallel algorithm for dynamic range-limited n -tuple computation in many-body molecular dynamics simulation

Kunaseth

Kalia

Nakano

et al. 2013

Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis

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Recent advancements in reactive molecular dynamics (MD) simulations based on many-body interatomic potentials necessitate efficient dynamic n-tuple computation, where a set of atomic n-tuples within a given spatial range is constructed at every time step. Here, we develop a computation-pattern algebraic framework to mathematically formulate general n-tuple computation. Based on translation/reflection-invariant properties of computation patterns within this framework, we design a shiftcollapse (SC) algorithm for cell-based parallel MD. Theoretical analysis quantifies the compact n-tuple search space and small communication cost of SC-MD for arbitrary n, which are reduced to those in best pair-computation approaches (e.g. eighth-shell method) for n = 2. Benchmark tests show that SC-MD outperforms our production MD code at the finest grain, with 9.7-and 5.1-fold speedups on Intel-Xeon and BlueGene/Q clusters. SC-MD also exhibits excellent strong scalability.

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Interaction potential forSiO2: A molecular-dynamics study of structural correlations

Cited by 572 publications

References 69 publications

Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

A scalable parallel algorithm for dynamic range-limited n -tuple computation in many-body molecular dynamics simulation

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