用计数Jastrow因子抑制实空间中的离子项
Suppressing ionic terms with number counting Jastrow factors in real space
摘要：
我们证明，4-体真实空间的Jastrow因子，与正确类型的Jastrow基函数，能够成功地执行波函数模板，以消除多余的离子条款从一个过度丰富的费米子参考，而不过度修改剩余的组件。除了极大地提高尺寸一致性（在双幂的情况下完全恢复），实空间波函数模板化与希尔伯特空间的前辈不同，它与扩散蒙特卡罗直接兼容，使其能够用于追求紧凑，强相关的试验函数与可靠的节点表面。我们证明了这种方法的有效性，在双键解离的情况下，通过使用它来提取一个定性正确的节点表面，尽管与一个限制斯莱特行列式配对，由于离子项错误，产生一个基态与定性不正确的节点表面时，在没有杰斯特罗使用。
英文摘要：
We demonstrate that 4-body real space Jastrow factors are, with the right type of Jastrow basis function, capable of performing successful wave function stenciling to remove unwanted ionic terms from an overabundant fermionic reference without unduly modifying the remaining components. In addition to greatly improving size consistency (restoring it exactly in the case of a geminal power), real-space wave function stenciling is, unlike its Hilbert space predecessors, immediately compatible with diffusion Monte Carlo, allowing it to be used in the pursuit of compact, strongly correlated trial functions with reliable nodal surfaces. We demonstrate the efficacy of this approach in the context of a double bond dissociation by using it to extract a qualitatively correct nodal surface despite being paired with a restricted Slater determinant, that, due to ionic term errors, produces a ground state with a qualitatively incorrect nodal surface when used in the absence of the Jastrow.
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