@@ -54,27 +54,28 @@ ABACUS 网站访问:
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3 . \+ U计算:[ ABACUS使用DFT+U计算教程 |基础版
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] ( https://nb.bohrium.dp.tech/detail/52882361357 ) <mark style =" color :red ;" ></mark ><a href =" https://nb.bohrium.dp.tech/detail/52882361357 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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4 . 结构优化:[ ABACUS 使用教程|结构优化] ( https://nb.bohrium.dp.tech/detail/9119461238 ) <a href =" https://nb.bohrium.dp.tech/detail/9119461238 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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- 5 . 分子动力学:[ ABACUS 分子动力学使用教程] ( abacus-md.md ) <a href =" https://nb.bohrium.dp.tech/detail/2241262724 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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- 4 . DeePKS方法
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+ 5 . [ ABACUS 的平面波计算与收敛性测试] ( abacus-pw.md )
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+ 6 . 分子动力学:[ ABACUS 分子动力学使用教程] ( abacus-md.md ) <a href =" https://nb.bohrium.dp.tech/detail/2241262724 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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+ 1 . DeePKS方法
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1 . [ DeePKS基础篇] ( https://nb.bohrium.dp.tech/detail/8742877753 ) <mark style =" color :red ;" ></mark ><a href =" https://nb.bohrium.dp.tech/detail/8742877753 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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2 . [ DeePKS案例篇 + 增强采样] ( https://nb.bohrium.dp.tech/detail/7144731675 ) <mark style =" color :red ;" ></mark ><a href =" https://nb.bohrium.dp.tech/detail/7144731675 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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- 5 . [ ABACUS 隐式溶剂模型使用教程] ( abacus-sol.md )
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- 6 . 随机波函数密度泛函理论:[ ABACUS 随机波函数DFT方法使用教程] ( abacus-sdft.md ) <a href =" https://nb.bohrium.dp.tech/detail/5915692245 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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- 7 . 无轨道密度泛函理论:[ ABACUS 无轨道密度泛函理论方法使用教程] ( abacus-ofdft.md ) <a href =" https://nb.bohrium.dp.tech/detail/6416644691 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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- 8 . 采用ABACUS进行表面计算
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+ 2 . [ ABACUS 隐式溶剂模型使用教程] ( abacus-sol.md )
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+ 3 . 随机波函数密度泛函理论:[ ABACUS 随机波函数DFT方法使用教程] ( abacus-sdft.md ) <a href =" https://nb.bohrium.dp.tech/detail/5915692245 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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+ 4 . 无轨道密度泛函理论:[ ABACUS 无轨道密度泛函理论方法使用教程] ( abacus-ofdft.md ) <a href =" https://nb.bohrium.dp.tech/detail/6416644691 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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+ 5 . 采用ABACUS进行表面计算
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1 . [ 静电势和功函数] ( abacus-surface1.md )
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2 . [ 偶极修正] ( abacus-surface2.md )
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3 . [ 表面能计算] ( abacus-surface3.md )
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4 . [ 表面缺陷能和吸附能计算] ( abacus-surface4.md )
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5 . [ 外加电场] ( abacus-surface5.md )
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6 . [ 补偿电荷] ( abacus-surface6.md )
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- 9 . 分析结果
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+ 6 . 分析结果
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1 . 能带计算
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1 . [ <mark style =" color :red ;" >如何正确画能带,NSCF读电荷密度</mark >] ( https://xmywuqhxb0.feishu.cn/docx/K8GRdTst4oXQNoxnQVbcFZTmntb ) <mark style =" color :red ;" ></mark >
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2 . [ 用ABACUS-ASE自动产生能带路径] ( https://nb.bohrium.dp.tech/detail/1211642609 ) <mark style =" color :red ;" ></mark ><a href =" https://nb.bohrium.dp.tech/detail/1211642609 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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2 . PDOS计算
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1 . [ <mark style =" color :red ;" >ABACUS里怎样做DOS和PDOS计算</mark >] ( https://xmywuqhxb0.feishu.cn/docx/ONSldj82VoNGKSxaoDQcoKBtnGh ) <mark style =" color :red ;" ></mark >
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- 10 . 和其他软件对接
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+ 7 . 和其他软件对接
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1 . [ ABACUS+Phonopy 计算声子谱] ( abacus-phonopy.md ) <a href =" https://nb.bohrium.dp.tech/detail/8741867512 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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2 . [ ABACUS+ShengBTE 计算晶格热导率] ( abacus-shengbte.md ) <a href =" https://nb.bohrium.dp.tech/detail/2712467526 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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3 . [ ABACUS+Phono3py 计算晶格热导率] ( https://nb.bohrium.dp.tech/detail/6116471155 ) <a href =" https://nb.bohrium.dp.tech/detail/6116471155 " target =" _blank " ><img src =" https://cdn.dp.tech/bohrium/web/static/images/open-in-bohrium.svg " /></a >
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