Ewald sum for point charge and local charge distribution in bulk and at interfaces

来源 :4th International Supramolecular System Symposium(ISSS2015)( | 被引量 : 0次 | 上传用户:wuxi_xizi
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Electrostatic interactions play a vital role in the complex systems and also become the most time consuming part of the computer simulations (Monte Carol or Molecular Dynamics) due to its long-range characteristic.Generally speaking, one cell composed by N point charges is duplicated 3 dimensionally to fill the whole space for bulky system, while 2 dimensionally for planar system.Unlike the mature algorithms based on Ewald summation (like PME) to both accurately and efficiently calculate the electrostatic interactions in bulk, Ewald 2D summation still needs developments.
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