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Spectrum stability with Feynman Sigma #28

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benroberts999 opened this issue Jun 30, 2022 · 1 comment
Open

Spectrum stability with Feynman Sigma #28

benroberts999 opened this issue Jun 30, 2022 · 1 comment
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numerical Numerical instability issue

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@benroberts999
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Spectrum energies do not perfectly match with valence energies when using Feynman Sigma.
When using Goldstone sigma, however, they do.
This implies it's probably a numerical error stemming from Feynman Sigma - but is not obvious.
Typically difference is small, and doesn't seem to negatively affect much. However, when scaling sigma to exactly reproduce energy intervals, the scaling is done for valence states, so the spectrum states will not match exactly!
Possibly related to #22
Possibly related to #26

@benroberts999 benroberts999 added the bug Significant bug/error label Jun 30, 2022
@benroberts999
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Agreement is to parts in $10^6$ comparing Finite-Difference Hartree-Fock energies to basis/spectrum energies.
Roughly the same level of agreement between Brueckner orbitals and Spectrum orbitals using Goldstone technique for $\Sigma$.
However, agreement drops to parts in $\sim 10^4$ when using Feynman technique.

Could be related to B-spline code, but more likely is due to calculation of $\Sigma \psi$.

HF HF/Bruckner Spectrum
$6s_{1/2}$ -0.1273682 -0.1273681 1E-06
$7s_{1/2}$ -0.0551874 -0.0551874 9E-07
$8s_{1/2}$ -0.0309525 -0.0309525 6E-07
$9s_{1/2}$ -0.0198146 -0.0198146 -1E-06
Goldstone(2)
$6s_{1/2}$ -0.1475863 -0.1475867 -3E-06
$7s_{1/2}$ -0.0593160 -0.0593161 -2E-06
$8s_{1/2}$ -0.0325347 -0.0325347 -6E-07
$9s_{1/2}$ -0.0205929 -0.0205930 -2E-06
Feynman(2)
$6s_{1/2}$ -0.1478421 -0.1478491 -5E-05
$7s_{1/2}$ -0.0593860 -0.0593874 -2E-05
$8s_{1/2}$ -0.0325636 -0.0325641 -2E-05
$9s_{1/2}$ -0.0206073 -0.0206076 -1E-05
Feynman($\infty$)
$6s_{1/2}$ -0.1432236 -0.1431959 2E-04
$7s_{1/2}$ -0.0584265 -0.0584218 8E-05
$8s_{1/2}$ -0.0321932 -0.0321915 5E-05
$9s_{1/2}$ -0.0204248 -0.0204240 4E-05

Full code input/output:
SpectrumStability.txt

@benroberts999 benroberts999 added numerical Numerical instability issue and removed bug Significant bug/error labels Jan 24, 2024
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