D. Fincham, Optimisation of the Ewald sum for large systems, Mol. Sim. 13 (1994) 1--9. Home/Search Document Not in Database Summary Related Articles Check |
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Framework Design, Parallelization and Force Computation in.. - Matthey (Correct)
....j=1 l=1 q j k q j l erf( j x j k j l j) j x j k j l j Intra molecular self energy (24) 4 0 q Point self energy 8 0 V Charged system term Here, is the splitting parameter of the real and reciprocal part. For an optimal the Ewald summation scales as O(N 2 ) [34, 36, 89] in Eq. 26) is the inverse daggered summation. The intra molecular self term corrects interactions on the same molecule, which are implicitly included in the reciprocal space term, but are not required in the exclusion model. Self interactions are canceled out by the self point term. The ....
....programming effort (see Figure 11) Due to these excellent properties, the Ewald method is often used as reference for the evaluation of other methods with periodic boundary conditions. A more detailed discussion for the optimal choice of and more accurate error estimates can be found in [27, 36, 71, 90]. 3.3 Mesh based Ewald methods The mesh based Ewald methods approximate the reciprocal space term of the standard Ewald summation by a discrete convolution on an interpolating grid, using the discrete Fast Fourier transforms (FFT) By choosing an appropriate splitting parameter , the ....
D. Fincham. Optimisation of the Ewald sum for large systems. Mol. Sim., 13:1--9, 1994.
Parallel multigrid summation for the N-body problem - Izaguirre, Matthey (2004) (Correct)
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D. Fincham, Optimisation of the Ewald sum for large systems, Mol. Sim. 13 (1994) 1--9.
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D. Fincham. Optimisation of the Ewald sum for large systems. Mol. Sim., 13:1--9, 1994.
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D. Fincham. Optimisation of the Ewald sum for large systems. Mol. Sim., 13:1--9, 1994.
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D. Fincham. Optimisation of the Ewald sum for large systems. Mol. Sim., 13:1--9, 1994.
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