DMC timestep bias asymptotic

General discussion of quantum Monte Carlo in electronic structure theory

Re: DMC timestep bias asymptotic

Postby Neil Drummond » Thu May 24, 2018 9:03 am

In these cases, instead of fitting a+b.tau^(1/2)+c.tau... to the DMC energy, it might be better to fit (a+b.tau+c.tau^2)/(1+D.tau) to the energy against time step tau. This describes a crossover between two different linear bias regimes.

Best wishes,

Neil.
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Re: DMC timestep bias asymptotic

Postby Vladimir_Konjkov » Thu May 24, 2018 12:11 pm

Neil Drummond wrote:In these cases, instead of fitting a+b.tau^(1/2)+c.tau... to the DMC energy, it might be better to fit (a+b.tau+c.tau^2)/(1+D.tau) to the energy against time step tau. This describes a crossover between two different linear bias regimes.

Best wishes,

Neil.


woohoo excellent!

be2.png
timestep bias
be2.png (7.78 KiB) Viewed 320 times


but this is very bad news for me, because the correlation length is where the red line, and 1/(3*Z^2) is where the black. :cry: :cry: :cry:
In Soviet Russia Casino play you.
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Re: DMC timestep bias asymptotic

Postby Neil Drummond » Thu May 24, 2018 12:49 pm

Thanks for sending the graph. I think I'll stick to plane waves and pseudopotentials...

Best wishes,

Neil.
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Re: DMC timestep bias asymptotic

Postby Vladimir_Konjkov » Fri May 25, 2018 6:29 am

Neil Drummond wrote:Thanks for sending the graph. I think I'll stick to plane waves and pseudopotentials...

Best wishes,

Neil.


Hello Neil

I want to make one very important comment for that fitting

E = (a+b.tau+c.tau^2)/(1+D.tau)

Where:
a is E at (tau->0)
b is slope at (tau->0)
c/d is slope at (tau->inf)

I interpolated all my data with this equation and got better or comparable to other eqs (within the error) results, but when the number of points at small tau is insufficient to determine the b value because error of b is compatible with its abs value, we can effectively set b=0 and then reinterpolate the data with simple equation. In this case we can nevertheless determine a with a small enough error and find out a parabolic-like dependence between E and tau at small tau.
This also explains many of the previously published E(tau) dependencies.

Best Vladimir.
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Re: DMC timestep bias asymptotic

Postby Neil Drummond » Fri May 25, 2018 8:31 am

Dear Vladimir,

Thanks very much for investigating this.

The slope at tau=0 is b-D.a, so setting b=0 doesn't get rid of the slope at tau=0 (but I can nevertheless believe that setting b=0 gives a reasonable fitting function for the situation you describe).

Best wishes,

Neil.
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