Numeric Atom-centered Orbital Based All-electron Electronic Structure Theory for Accurate,Large Simu

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户：gu999

【摘要】

：

　　We describe recent methodological progress and applications of electronic structure theory methods implemented in a numeric atom-centered orbital framework(

【作者】

：

Blum Volker

【机构】

：

Duke Univ.

【出处】

：

第八届工业与应用数学国际大会

【发表日期】

：

2015年期

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论文部分内容阅读

　　We describe recent methodological progress and applications of electronic structure theory methods implemented in a numeric atom-centered orbital framework(FHI-aims).

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Numeric Atom-centered Orbital Based All-electron Electronic Structure Theory for Accurate,Large Simu

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