期刊
JOURNAL OF CHEMICAL PHYSICS
卷 151, 期 23, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5123425
关键词
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资金
- European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie Grant [658705]
- European Union's Horizon 2020 research and innovation programme via ERC Grant APES [759721]
- PRIMUS project from Charles University
- Max Planck Institute
- CESNET [LM2015042]
- CERIT-SC [LM2015085]
- IT4Innovations [LM2015070]
- Czech Ministry of Education, Youth, and Sports
- Marie Curie Actions (MSCA) [658705] Funding Source: Marie Curie Actions (MSCA)
- European Research Council (ERC) [759721] Funding Source: European Research Council (ERC)
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation (RPA) with singles corrections scheme and the second order Moller-Plesset perturbation theory (MP2) are two schemes, which offer high accuracy at affordable computational cost. However, there is little knowledge about their applicability and reliability for different adsorbates and surfaces. Here, we calculate adsorption energies of seven different molecules in zeolite chabazite to show that RPA with singles corrections is superior to MP2, not only in terms of accuracy but also in terms of computer time. Therefore, RPA with singles is a suitable scheme for obtaining highly accurate adsorption energies in porous materials and similar systems. Published under license by AIP Publishing.
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