New approach towards ab-initio powder crystal structure determination using global optimization method

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Our study aims to create new application of mathematics to crystallography. A number of successful results were gained as a result, in both theoretical and practical aspects. Firstly, new algorithms and software were developed for error-stable Bravais lattice determination (BLD) and powder auto-indexing. As proved in several published papers, they are theoretically well-founded, error-stable and very prompt compared to all the existing methods. With regard to BLD, it was also proved that it is impossible to improve our algorithm as long as a similar methodology is adapted. Therefore, it may be said that the new software have decisive advantages in crystallography. In addition, a new method for ab-initio crystal structure determination was developed in order to enumerate all the solutions of so called "phase problem". For the method, additional study about its practical application is still necessary.