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Density-Based Basis-Set Incompleteness Correction for GW Methods
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DOI：10.1021/acs.jctc.9b01067.png)
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摘要
En 中文
Similar to other electron correlation methods, many-body perturbation theory methods based on Green's functions, such as the so-called GW approximation, suffer from the usual slow convergence of energetic properties with respect to the size of the one-electron basis set. This displeasing feature is due to the lack of explicit electron-electron terms modeling the infamous Kato electron-electron cusp and the correlation Coulomb hole around it. Here, we propose a computationally efficient density-based basis-set correction based on short-range correlation density functionals which significantly speeds up the convergence of energetics toward the complete basis set limit. The performance of this density-based correction is illustrated by computing the ionization potentials of the 20 smallest atoms and molecules of the GW100 test set at the perturbative GW (or G(0)W(0)) level using increasingly large basis sets. We also compute the ionization potentials of the five canonical nucleobases (adenine, cytosine, thymine, guanine, and uracil) and show that, here again, a significant improvement is obtained.
Keyword:
BETHE-SALPETER-EQUATION
ELECTRONIC-STRUCTURE THEORY
ZETA-VALENCE QUALITY
GAUSSIAN-BASIS SETS
GREENS-FUNCTION
QUASI-PARTICLE
RECURRENCE RELATIONS
OPTICAL-PROPERTIES
SELF-CONSISTENCY
CORRELATION CUSP
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期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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引用论文
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PREAI
分享收藏Self-consistent GW: All-electron implementation with localized basis functions.png)
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