期刊
JOURNAL OF CHEMICAL PHYSICS
卷 145, 期 9, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4962188
关键词
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资金
- European Union [658705]
- MetaCentrum [LM2010005]
- CERIT-SC under program Centre CERIT Scientific Cloud part of the Operational Program Research and Development for Innovations [CZ.1.05/3.2.00/08.0144]
- IT4Innovations Centre of Excellence project [CZ.1.05/1.1.00/02.0070]
- European Regional Development Fund
- national budget of the Czech Republic via Research and Development for Innovations Operational Programme
- Czech Ministry of Education, Youth and Sports via project Large Research, Development and Innovations Infrastructures [LM2011033]
- Marie Curie Actions (MSCA) [658705] Funding Source: Marie Curie Actions (MSCA)
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by 13.7% on average, much improved results are obtained when the singles are included at the GW singles excitations (GWSE) level, with average absolute difference to the reference data of only 3.7%. Consistently with previous results, we find a very good agreement with the reference data for hydrogen bonded systems, while the binding is too weak for systems where dispersion forces dominate. In fact, the overall accuracy of the RPA+GWSE method is similar to an estimated accuracy of the reference data. Published by AIP Publishing.
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