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

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Car–Parrinello Molecular Dynamicshttp://www.icp.uni-stuttgart.de• Electron dynamics in the nuclear potential isquasi–static limit of coupled electron–nuclei dynamics• problem: speed of electrons• Car–Parrinello: heavy electrons to avoid mismatch of time scales• statistics are still correctA. C. Maggs: electrostatics fromelectrodynamics with reduced speed of lightA. Arnold Long-range interactions 30/40
Maxwell equationshttp://www.icp.uni-stuttgart.deElectrostaticsis c → ∞ limit of∇ · E = 1 ɛ 0ρ and ∇ × E = 0, F = qe E(F = qe E + 1 )ɛ 0 c 2 v × H∇ · E = 1 ρɛ 0∇ × E = − 1 ∂Hɛ 0 c 2 ∂t∇ · H = 0∂E∇ × H = j + ɛ 0∂ρ∂t + ∇ · j = 0∂tWhat if c ≪ ∞?A. Arnold Long-range interactions 31/40
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: Maxwell Equation Molecular Dynamics
Page 33 and 34: Discretizationhttp://www.icp.uni-st
Page 35 and 36: Self energy correctionhttp://www.ic
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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