具有分子轨道的共振价键波函数：对第一排分子的应用
Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
摘要：
我们介绍了一种精确的量子化学计算方法的基础上，一个简单的变分波函数，定义由一个单一的双子，所有的电子耦合成单态对，结合一个真正的空间相关因子。该方法使用了约束变分优化，基于分子轨道的孪晶的扩展。它表明，最相关的非动力学相关性被正确地再现，一旦被认为是一个适当的分子轨道数$n$。$n$的值是通过要求原子在原子化极限下用Hartree-Fock Slater行列式和Jastrow相关性来描述来确定的。的能量，以及其他物理和化学性质，然后给出了一个有效的变分方法的基础上，标准的量子蒙特卡罗技术。我们测试这种方法上的一组homogeneous（Be 2，B2，C2，N2，O2和F2）和heterogeneous（LiF和CN）二聚体，其中强非动力学相关性和/或弱范德华相互作用。
英文摘要：
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The method uses a constrained variational optimization, based on an expansion of the geminal in terms of molecular orbitals. It is shown that the most relevant non-dynamical correlations are correctly reproduced once an appropriate number $n$ of molecular orbitals is considered. The value of $n$ is determined by requiring that, in the atomization limit, the atoms are described by Hartree-Fock Slater determinants with Jastrow correlations. The energetics, as well as other physical and chemical properties, are then given by an efficient variational approach based on standard quantum Monte Carlo techniques. We test this method on a set of homonuclear (Be2, B2, C2, N2, O2, and F2) and heteronuclear (LiF, and CN) dimers for which strong non-dynamical correlations and/or weak van der Waals interactions are present.
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