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中文摘要：
在迭代变电荷方法的基础上加以改进得到适于正则系综的变电荷方法.利用正则系综的热浴方法补偿模拟过程中动能的衰减.分子动力学模拟的结果表明,改进的变电荷方法能够避免能量漂移问题,在相同的电荷精度条件下,所需的迭代次数减少,可提高计算效率.
英文摘要：
A modified variable charge method based on iterative fluctuation charge model is proposed which is suitable for molecular dynamics simulation of a canonical ensemble.It compensates kinetic energy loss in simulation with thermal bath in the canonical ensemble.Molecular dynamics simulations show that this method has no energy leaking.Number of iteration in the modified method is reduced and the computational efficiency is increased.
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同项目期刊论文
Molecular dynamics simulations of glide dislocations induced by misfit dislocations at the Ni/Al int
Alignment of Ba-O divacancies as a mechanism for polarization imprint in BaTiO3 as revealed by first
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