摘要(Abstract)

GULP最初设计的目的是拟合立场,现在已经逐步发展成为模拟凝聚态物质的通用代码,可以模拟无机固体、团聚体、缺陷、表面、界面以及聚合物等。gulp 外文名 General Utility Lattice Program 模拟的类型 (各维的都能模拟) 能量最小化 GULP里面比较出色的1 Quench your thirst for knowledge 2 GULP(General Utility Lattice Program )GULP的功能如下: 模拟的类型-(各维的都能模拟)0-D (clusters and embedded defects) 1-D (polymers) 2-D (slabs and surfaces) 3-D (bulk materials) 能量最小化-(GULP里面比较出色的,方法也比较多) constant pressure / constant volume / unit cell only / isotropic (恒压/恒容/单位晶胞/各向同性) thermal/optical calculations (热/光学计算) application of external pressure (应用外部压力) user specification of degrees of freedom for relaxation (可以指定那些自由度要驰豫)r elaxation of spherical region about a given ion or point (给定离子或质点的球形区域的驰豫) symmetry constrained relaxation (对称性限制驰豫) unconstrained relaxation (无限制驰豫) constraints for fractional coordinates and cell strains (可对分数坐标和晶胞应力加限制) Newton/Raphson, conjugate gradients or Rational Function optimisers (几种最小化算法)

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