Assessing the accuracy of exchange-correlation functionals in density functional theory for hydrogen-benzene and hydrogen-hydrogen interactions
收藏DataCite Commons2026-03-12 更新2026-05-04 收录
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https://archive.materialscloud.org/doi/10.24435/materialscloud:tm-42
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资源简介：
We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density functional theory and compared them with results from the coupled cluster method with single, double, and perturbative triple excitations and those from the adiabatic-connection fluctuation-dissipation theorem within the random phase approximation. For both complexes, the recent generations of nonlocal van der Waals density functionals show overall improvement over semilocal exchange-correlation functionals with dispersion corrections, yielding good agreement with the coupled cluster method. We discuss their accuracy and recommend suitable exchange-correlation functionals based on different evaluation metrics.
提供机构：
Materials Cloud
创建时间：
2026-01-20
