benroberts999 / ampsci

A c++ program for high-precision atomic structure calculations of one and two valence systems. Uses Hartree-Fock + correlation potential method. Can calculate ionisation cross sections with large of energy/momentum transfer.
https://ampsci.dev
MIT License
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TDHF for frequency-dependent operators #33

Open benroberts999 opened 10 months ago

benroberts999 commented 10 months ago
Length form (independent of $\omega$) E1(L) $\omega$ HF TDHF Diagram Basis
6p- - 6s+ 0.0418 -5.2777 -4.9747 -4.9747 -4.9747
6p+ - 6s+ 0.0436 7.4264 7.0137 7.0137 7.0137
6s+ - 6p- -0.0418 -5.2777 -4.9747 -4.9747 -4.9747
6s+ - 6p+ -0.0436 -7.4264 -7.0137 -7.0137 -7.0137
Velocity form ($\omega$ dependent) E1(v) $\omega$ HF TDHF Diagram Basis
6p- - 6s+ 0.0418 -5.0371 1.9758 -4.9747 1.9755
6p+ - 6s+ 0.0436 7.0662 -1.9837 7.0137 -1.9834
6s+ - 6p- -0.0418 5.0371 12.0498 5.0994 12.0495
6s+ - 6p+ -0.0436 7.0662 16.1161 7.1187 16.1157

Full code input/output: E1_LvsV.txt

benroberts999 commented 10 months ago

Note: Dzuba code has same issue with TDHF (though gives different number again):

w = 0.04175221

Iteration #   1 Delta=0.1442E-10 eps=0.1000E-09
matv:  -0.816497  <-1  6|V| 1  6>=  0.503706E+01  0.584510E+01
matv:  -0.816497  < 1  6|V|-1  6>=  0.503706E+01  0.422902E+01

w = 0.04358263

Iteration #   1 Delta=0.1717E-10 eps=0.1000E-09
matv:   1.154701  <-1  6|V|-2  6>= -0.706618E+01 -0.803144E+01
matv:  -1.154701  <-2  6|V|-1  6>=  0.706618E+01  0.610092E+01
benroberts999 commented 4 months ago

At the very least, issue probably has something to do with incorrect sign for omega (that seems to be part, but not the fill problem): See output: e1-v.txt