eQE 2.0: Subsystem DFT beyond GGA functionals
eQE 2.0: Subsystem DFT beyond GGA functionals
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DOI：
10.1016/j.cpc.2021.108122
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发表时间：
2021-03
期刊：
影响因子：
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通讯作者：
Wenhui Mi;Xuecheng Shao;Alessandro Genova;D. Ceresoli;M. Pavanello
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作者：
Wenhui Mi;Xuecheng Shao;Alessandro Genova;D. Ceresoli;M. Pavanello
通过采用分而治之的策略，子系统DFT（sDFT）可以显着降低大规模电子结构计算的计算成本。 sDFT 的关键要素是决定其准确性的非加性动能和交换相关泛函。尽管可用的半局域非加性泛函具有广泛的应用，但它们的准确性有些有限，特别是对于那些在一侧的交换关联相互作用与另一侧的非加性动能之间实现平衡至关重要的系统。在 eQE 2.0 中，我们通过以下方式显着提高了 sDFT 模拟的准确性：(1) 实现基于 LMGP 泛函族的非局部非加性动能泛函； (2) 调整 Quantum ESPRESSO 的 rVV10 和 vdW-DF 非局域交换相关函数的实现，以用于 sDFT 模拟； (3) 实现“去轨道化”元 GGA 泛函（例如 SCAN-L）。我们仔细评估了新实现的工具在 S22-5 测试集上的性能。与传统的 Kohn-Sham DFT 和 CCSD(T) 相比，eQE 2.0 提供了出色的相互作用能量。性能的提高并不以计算效率的损失为代价。我们证明，具有非局部非加性泛函的 eQE 2.0 保留了之前在具有半局部非加性泛函的 eQE 1.0 中实现的相同线性缩放行为。 程序摘要程序标题：eQECPC 程序文件库链接：https://doi.org/10.17632/g55n9xmnt2.1 开发人员存储库链接：https://gitlab.com/Pavanello/eqeLicensing规定：GPLv2 编程语言：Fortran 90 外部例程/库：BLACS、MPIN 问题性质：用子系统密度泛函理论求解分子和材料的电子结构 解决方法：该版本的 eQE 使用子系统密度泛函理论（DFT）来计算分子和材料的电子结构。子系统DFT是DFT的分而治之版本，可以大规模并行化，并且在工作和数据上是线性扩展的。然而，它需要使用密度泛函来计算动能和交换相关能。 eQE 现在可以对这些能量项使用非局部泛函以及元 GGA 泛函。其他评论：稳定版本的 URL http://eqe.rutgers.edu
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and exchange-correlation functionals which dominate it's accuracy. Even though, available semilocal nonadditive functionals find a broad range of applications, their accuracy is somewhat limited especially for those systems where achieving balance between exchange-correlation interactions on one side and nonadditive kinetic energy on the other is crucial. In eQE 2.0, we improve dramatically the accuracy of sDFT simulations by (1) implementing nonlocal nonadditive kinetic energy functionals based on the LMGP family of functionals; (2) adapting Quantum ESPRESSO's implementation of rVV10 and vdW-DF nonlocal exchange-correlation functionals to be employed in sDFT simulations; (3) implementing “deorbitalized” meta GGA functionals (e.g., SCAN-L). We carefully assess the performance of the newly implemented tools on the S22-5 test set. eQE 2.0 delivers excellent interaction energies compared to conventional Kohn-Sham DFT and CCSD(T). The improved performance does not come at a loss of computational efficiency. We show that eQE 2.0 with nonlocal nonadditive functionals retains the same linear scaling behavior achieved previously in eQE 1.0 with semilocal nonadditive functionals.Program summaryProgram title:eQECPC Library link to program files:https://doi.org/10.17632/g55n9xmnt2.1Developer's repository link:https://gitlab.com/Pavanello/eqeLicensing provisions:GPLv2Programming language:Fortran 90External routines/libraries:BLACS, MPINature of problem:Solving the electronic structure of molecules and materials with subsystem density functional theorySolution method:This version of eQE uses subsystem Density-Functional Theory (DFT) to compute the electronic structure of molecules and materials. Subsystem DFT is a divide-and-conquer version of DFT that can be massively parallelized and is linear scaling in work and data. However, it requires the use of density functionals for kinetic and exchange-correlation energies. eQE can now employ nonlocal functionals as well as meta-GGA functionals for these energy terms.Additional comments:Url of stable release http://eqe.rutgers.edu