Publication: Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
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Stein, F., Hutter, J., & Rybkin, V. V. (2020). Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation. Molecules, 25(21), 5174. https://doi.org/10.3390/molecules25215174
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Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within
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- Stein, Frederick
- Rybkin, Vladimir V
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Stein, F., Hutter, J., & Rybkin, V. V. (2020). Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation. Molecules, 25(21), 5174. https://doi.org/10.3390/molecules25215174
