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Order N methods for NEGF calculation Date: 2015/07/02 09:35 Name: KZ Hi, Dear Developers and Users, OpenMX has great computational advantage for its Order N DFT calculations. But for my use of NEGF implemented in OpenMX, I find the calculations are still kind of slow. So I am wondering: does OpenMX provide some good method options for speed up the NEGF calculations? What are the possible ways I can get the NEGF calculations of it faster? Thanks. K.Z.

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Re: Order N methods for NEGF calculation ( No.1 ) Date: 2015/08/06 11:28 Name: T. Ozaki Hi, An O(N) method is not supported for the NEGF calculation. At this moment, only the ways to reduce the elapsed time for the NEGF calculations are to do parallel calculations with a lot of cores and to tune SCF mixing parameters. Regards, TO

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