量子晶体学：保持N-可表示性的投影子和核子空间
Quantum Crystallography: Projectors and kernel subspaces preserving N-representability
摘要：
考虑投影矩阵P，其表示在正交原子中心基函数的基中的一阶约化密度矩阵。出现了一个数学问题，即如何将P分解成其自然分量核投影矩阵，同时保持P的N-可表示性。答案依赖于2-投影三重积，P 'jPP' j。三重积解，适用于大分子的量子晶体学，由克林顿方程的新形式确定，其以其原始形式长期用于确保与X射线衍射散射因子一致的密度矩阵的N-可表示性。
英文摘要：
Consider a projector matrix P, representing the first order reduced density matrix in a basis of orthonormal atom-centric basis functions. A mathematical question arises, and that is, how to break P into its natural component kernel projector matrices, while preserving N-representability of P. The answer relies upon 2- projector triple products, P'jPP'j. The triple product solutions, applicable within the quantum crystallography of large molecules, are determined by a new form of the Clinton equations, which - in their original form - have long been used to ensure N-representability of density matrices consistent with X-ray diffraction scattering factors.
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