论文标题
整体直接直接Hartree-fock和Møller-plesset扰动理论具有密度拟合的周期系统：应用于苯晶体
Integral-direct Hartree-Fock and Møller-Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal
论文作者
论文摘要
我们为周期系统提出了一种算法和整体直接，密度拟合的Hartree-fock（HF）和二阶Møller-Plesset扰动理论（MP2）的实现。新代码消除了以前的过度存储要求，并使我们能够在周期性MP2级别上研究一个比以前大的数量级。我们通过研究热力学极限和完整基集限制的苯晶体来证明开发的重要性，我们预测，MP2粘性能量为$ -72.8 $ kJ/mol，大约是$ 10 $ - $ 15 $ kj/mol，其幅度比所有先前报道的MP2计算都要大。与文献的最佳理论估计相比，几种经过修改的MP2模型在预测的苯晶体的内聚能中使用化学精度，因此对于未来对分子晶体的应用可能是有希望的成本效益选择。
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage requirements and allows us to study systems one order of magnitude larger than before at the periodic MP2 level. We demonstrate the significance of the development by studying the benzene crystal in both the thermodynamic limit and the complete basis set limit, for which we predict an MP2 cohesive energy of $-72.8$ kJ/mol, which is about $10$--$15$ kJ/mol larger in magnitude than all previously reported MP2 calculations. Compared to the best theoretical estimate from literature, several modified MP2 models approach chemical accuracy in the predicted cohesive energy of the benzene crystal and hence may be promising cost-effective choices for future applications on molecular crystals.
