Apparatus and method for predicting physical and chemical...

Details Apparatus and method for predicting physical and chemical... Apparatus and method for predicting physical and chemical...

G - Physics

06

F

354/1

G06F 15/20 (1990.01)

Patent

CA 2012142

ABSTRACT OF THE DISCLOSURE Improved methods and apparatus for predicting physical properties of complex materials are provided. The physical properties are predicted from the electronic structure of the material. The electronic structure is determined using an iterative, computer-based technique. The iterative technique has been found to have a rate of convergence at least an order of magnitude faster than prior techniques for determining electronic structures. Among other applications, the invention is used to prepare materials having selected physical properties under selected conditions.

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