Escola de Ciências e Tecnologia, Universidade Federal do Rio Grande do Norte, Caixa Postal 1524, CEP 59072-970 Natal, RN, Brazil.
J Chem Phys. 2010 Jan 7;132(1):014110. doi: 10.1063/1.3282265.
We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C(2m</=16) dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%-6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces.
我们提出了一种范德华密度泛函,它来自原子对之间的高阶多极分散相互作用。对于涉及碱金属、碱土金属和稀有气体原子的二聚体,计算得到的 C(2m<=16)色散系数与高精度计算相比,平均绝对偏差在 2%-6%的范围内。这一成功的测试表明,这种方法可以为范德华力的计算提供高效的算法。