Collins D M
6030 Naval Research Laboratory, Washington, DC 20375-5000, USA.
Acta Crystallogr D Biol Crystallogr. 1993 Jan 1;49(Pt 1):86-9. doi: 10.1107/S0907444992009429.
Entropy maximization has proven effective in treating certain aspects of the phase problem of X-ray diffraction. Much of its development has been expressed in probabilistic language, although image enhancement has been somewhat more physical or geometric in description. Here phasing and entropy maximization are embedded in the quantum mechanical problem of reconstructing an electronic one-matrix under experimental constraints. Entropy on an N-representable one-particle density matrix is well defined. The entropy is the expected form, and it is a simple function of the one-matrix eigenvalues which all must be non-negative. Certain other properties are pertinent to phasing which is implicit in one-matrix reconstruction governed by entropy maximization. Throughout this work reference is made to informational entropy, not the entropy of thermodynamics.
熵最大化已被证明在处理X射线衍射相位问题的某些方面是有效的。尽管在描述图像增强时更多地采用了物理或几何语言，但它的大部分发展都是用概率语言来表达的。在这里，相位确定和熵最大化被嵌入到在实验约束下重建电子单粒子矩阵的量子力学问题中。N可表示的单粒子密度矩阵上的熵是明确定义的。该熵是预期的形式，并且它是单粒子矩阵本征值的简单函数，所有本征值都必须是非负的。某些其他性质与相位确定相关，而相位确定隐含在由熵最大化控制的单粒子矩阵重建中。在整个这项工作中，所提及的是信息熵，而非热力学熵。
