Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

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MEMD procedurehttp://www.icp.uni-stuttgart.de1. calculate current j from ∫ ∂V j ds = ∫ V2. calculate Ḣ = −∇ × E3. propagate H4. calculate ˙Θ = c 2 H5. calculate Ė = − 1 ɛ 0j + ∇ × ˙Θ˙ρ dV6. propagate E7. backinterpolate E on particles and calculate forceA. Arnold Long-range interactions 34/40
Self energy correctionhttp://www.icp.uni-stuttgart.de000 111000 111000 111000 11100 1100 1100 1100 11000 111000 111000 111000 111000 111000 111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000000111111000 111000 111000 111000 111• a charge “sees” its interpolated charge on the lattice• drives charge to center of mesh cell• solution: calculate lattice Green’s function and subtractA. Arnold Long-range interactions 35/40
Page 1 and 2: http://www.icp.uni-stuttgart.deLong
Page 4 and 5: Electrostatics in periodic boundary
Page 6 and 7: Assigning chargeshttp://www.icp.uni
Page 8 and 9: Ewald: splitting the potentialhttp:
Page 10: The dipole termhttp://www.icp.uni-s
Page 13 and 14: Steps of P 3 Mhttp://www.icp.uni-st
Page 15 and 16: Optimal influence functionhttp://ww
Page 17 and 18: How to: error estimateshttp://www.i
Page 19 and 20: Partially periodic systemshttp://ww
Page 21 and 22: Taking the limit: MMM2D far formula
Page 23 and 24: MMM2D procedurehttp://www.icp.uni-s
Page 25 and 26: MMM2D and MMM1D in ESPResSo (AA)htt
Page 27 and 28: Electrostatic layer correction (ELC
Page 29 and 30: Maxwell Equation Molecular Dynamics
Page 31 and 32: Maxwell equationshttp://www.icp.uni
Page 33: Discretizationhttp://www.icp.uni-st
Page 37 and 38: MEMD in ESPResSo (F. Fahrenberger)h
Page 39 and 40: ICC ∗ algorithmhttp://www.icp.uni

Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

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