基于密度矩阵展开的非经验交换泛函的性能：不同相关性的比较研究
Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
摘要：
最近，陶和莫提出了一个精确的交换相关能的亚广义梯度近似。交换部分由密度矩阵展开得到，相关部分由低密度极限下改进的TPSS相关得到。为了更好地理解这种交换功能，在这项工作中，我们将TM交换与原始的TPSS相关性相结合，我们称之为TMTPSS，并对分子性质进行系统的评估。测试集包括223个G3/99形成的谱，58个电子亲和势，8个质子亲和势，96个键长，82个谐波频率和10个氢键分子复合物。我们的计算表明，TMTPSS功能是竞争，甚至更准确地比TM功能的某些属性。特别是，它是最准确的非经验半局域DFT的形成和谐波振动频率的频谱，这表明TM交换的鲁棒性。
英文摘要：
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the TPSS correlation in the low-density limit. To better understand this exchange functional, in this work, we combine the TM exchange with the original TPSS correlation, which we call TMTPSS, and make a systematic assessment on molecular properties. The test sets include the 223 G3/99 enthalpies of formation, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic frequencies, and 10 hydrogen-bonded molecular complexes. Our calculations show that the TMTPSS functional is competitive with or even more accurate than TM functional for some properties. In particular, it is the most accurate nonempirical semilocal DFT for the enthalpies of formation and harmonic vibrational frequencies, suggesting the robustness of TM exchange.
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