The potential surface in the ground electronic state of HCP with the isomerization process: the vali

来源 :中国科学：数学英文版 | 被引量 : 0次 | 上传用户：strongit_likai

【摘要】

：

The density functional theory (DFT) provides us an effective way to calculate large cluster systems with moderate computational demands. We calculate potential

【作者】

：

XU Ruqing

【机构】

：

1.DepartmentofPhysics,2.DepartmentofChemistry,3.InstituteofPhysics

【出处】

：

中国科学：数学英文版

【发表日期】

：

2002年1期

【关键词】

：

密度功能的理论 HCP 势能表面 density functional theory HCP potential energy surface

【基金项目】

：

国家自然科学基金，国家高技术研究发展计划(863计划)

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The density functional theory (DFT) provides us an effective way to calculate large cluster systems with moderate computational demands. We calculate potential energy surfaces (PES) with several different approaches of DFT. The PES in the ground electroni

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