将从头算密度泛函理论应用于自旋极化计算。
The ab initio density functional theory applied for spin-polarized calculations.
作者信息
Śmiga Szymon, Marusiak Volodymyr, Grabowski Ireneusz, Fabiano Eduardo
机构信息
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, 87-100 Torun, Poland.
Department of Theoretical Physics and Astronomy, I. I. Mechnikov Odessa National University, Dvoryanskaya 2, Odessa 65082, Ukraine.
出版信息
J Chem Phys. 2020 Feb 7;152(5):054109. doi: 10.1063/1.5128933.
We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other second-order methods, OEP2-sc can provide accurate results, being competitive to the orbital-optimized MP2 method. Moreover, the analysis of total and relative energies has shown that, unlike the case of double-hybrid functionals, this relatively good performance is not based on an error cancellation effect.
我们对用于自旋极化体系的从头算OEP2-sc泛函的性能进行了系统而广泛的研究，包括计算闭壳层和开壳层分子的电离势、原子化能和反应能。结果表明，与其他二阶方法一致，OEP2-sc能够提供准确的结果，与轨道优化的MP2方法具有竞争力。此外，对总能量和相对能量的分析表明，与双杂化泛函的情况不同，这种相对良好的性能并非基于误差抵消效应。
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