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Per-atom energy from divide-conquer
Date: 2020/09/02 01:39
Name: Artem Pulkin

Dear all,

I am wondering if it is in possible to split the total energy from DC-* methods into physically motivated per-atom components.

Artem
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Re: Per-atom energy from divide-conquer ( No.1 )
Date: 2020/09/03 15:24
Name: T. Ozaki

Hi,

Regardless of whether the DC method is used or not, one can decompose the total energy to each atom by
http://www.openmx-square.org/openmx_man3.9/node72.html

Best regards,

TO
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Re: Per-atom energy from divide-conquer ( No.2 )
Date: 2020/09/16 18:47
Name: Artem Pulkin

That's interesting! Can these energies be compared in unit cells with different compositions? I am particularly referring to Ucon: does it have a physical meaning?
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Re: Per-atom energy from divide-conquer ( No.3 )
Date: 2020/09/17 07:13
Name: Artem Pulkin

I have one more question: which number should I take to sum to to the total energy here:

multiple
14167 none -7.376041 -3.688021 -3.688021 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -7.376041 0.000000
14168 s 0 -1.467231 -0.733615 -0.733615 0.447687 0.447687 -1.096176 -1.096176 -0.085127 -0.085127 0.000000 0.000000
14169 px 0 -0.558540 -0.279270 -0.279270 0.392236 0.392236 -0.608870 -0.608870 -0.062637 -0.062637 0.000000 0.000000
14170 py 0 -0.582685 -0.291343 -0.291343 0.377550 0.377550 -0.610870 -0.610870 -0.058022 -0.058022 0.000000 0.000000
14171 pz 0 -0.562292 -0.281146 -0.281146 0.381827 0.381827 -0.604434 -0.604434 -0.058539 -0.058539 0.000000 0.000000

Is it -7.376041 Hartree?
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