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

01

N

354/1

G01N 37/00 (2006.01) G06F 17/50 (2006.01)

Patent

CA 2012139

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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