We extend the recent formulation of the Ewald sum for electrostatics in a two-dimensionally periodic three-dimensional multi- atom layer or two-dimensional single-atom layer system with a rectangular periodic boundary...We extend the recent formulation of the Ewald sum for electrostatics in a two-dimensionally periodic three-dimensional multi- atom layer or two-dimensional single-atom layer system with a rectangular periodic boundary condition （J Chem Theory, Comput, 2014, 10： 534-542） to that with a parallelogrammic periodic boundary condition in general. Following the discussion of an efficient implementation of the formula, we suggest a simple setup of parameters using a relatively smaller screening factor and the associated larger real space cutoff distance to reach an optimized algorithm of an order N computational cost. The connection between the previous application of the Ewald sum to ionic crystal systems and the future application to mo- lecular self-assembly or disassembly systems on solid surfaces or at liquid-liquid interfaces ate illustrated to demonstrate the applicability of the present work to simulate the self-assembly process and to produce dynamical, structural and thermody- namic properties of experimental self-assembly systems of interest.展开更多
基金supported by the National Natural Science Foundation of China(91127015,21103063(Z.H.))
文摘We extend the recent formulation of the Ewald sum for electrostatics in a two-dimensionally periodic three-dimensional multi- atom layer or two-dimensional single-atom layer system with a rectangular periodic boundary condition （J Chem Theory, Comput, 2014, 10： 534-542） to that with a parallelogrammic periodic boundary condition in general. Following the discussion of an efficient implementation of the formula, we suggest a simple setup of parameters using a relatively smaller screening factor and the associated larger real space cutoff distance to reach an optimized algorithm of an order N computational cost. The connection between the previous application of the Ewald sum to ionic crystal systems and the future application to mo- lecular self-assembly or disassembly systems on solid surfaces or at liquid-liquid interfaces ate illustrated to demonstrate the applicability of the present work to simulate the self-assembly process and to produce dynamical, structural and thermody- namic properties of experimental self-assembly systems of interest.
