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A new statistical approach to direct methods is based on a unique many-body ensemble in which specific long-range pairing forces act between the atoms. The forces are derived from the direct correlation function of the ensemble.
research papers
A new direct method is implemented in a simple peak-picking algorithm that alternately searches for well paired clusters of atoms and generates a new map from the strong reflections. The method solves small real molecules of up to 200 atoms. It also solves ideal point-atom models on a grid, with 600 atoms ab initio and 30000 atoms when guided by a small known fragment.
research papers
The pairing force needed to guide atoms into a structure solution is estimated by many-body theory in terms of the direct correlation function. Simple approximate formulae are derived from the Gaussian distribution, valid for all space groups. The theory is extended to treat different types of atom.
