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eQE 2.0: Subsystem DFT beyond GGA functionals
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DOI：10.1016/j.cpc.2021.108122.png)
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摘要
En 中文
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. (C) 2021 Elsevier B.V. All rights reserved.
Keyword:
Electronic structure
Density-functional theory
Subsystem density functional theory
Parallel computing
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期刊
IF:
3.4
论文数:
1.2W
被引数:
3.7W
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Nonlocal van der Waals density functional made simple and efficient非局部范德华密度泛函变得简单有效.png)
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