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All questions asked by Sadisha

List all solved & unsolved questions asked by Sadisha

How to find the 95% confidence interval when there is outliers?

2   Cross Validated Asked on 12/08/2021

confidence interval  estimation  statsmodels 

Is there an anisotropy factor (g factor) for TDDFT absorption and circular dichroism calculations?

1   Matter Modeling Asked on 12/20/2021

density functional theory  from phys se  quantum chemistry  spectroscopy  td dft 

Why am I losing bonds when I use PACKMOL on two proteins?

1   Matter Modeling Asked on 12/20/2021

covid 19  docking  molecular dynamics  software 

Can we "invert" Density Functional Theory through sufficiently accurate experiment?

1   Matter Modeling Asked on 12/18/2021

condensed matter  density functional theory  from phys se 

How do you calculate the "true" chemical potential in classical density functional theory?

1   Matter Modeling Asked on 12/16/2021

density functional theory  from phys se  mathematical modeling  statistical thermodynamics  variational principle 

Converging the potential of a dilute binary alloy system using the Coherent Potential Approximation. What troubleshooting options could I take?

1   Matter Modeling Asked on 12/16/2021

alloys  density functional theory  from phys se  relativistic  software 

The Hund's J - Why can this be quantified?

1   Matter Modeling Asked on 12/16/2021

density functional theory  from phys se  hubbard model 

How accurate are the most accurate calculations?

1   Matter Modeling Asked on 12/13/2021

atomic physics  full configuration interaction  high precision  molecular modeling  periodic system 

Is there any software that can generate the electronic DOS of GaAs?

1   Matter Modeling Asked on 12/13/2021

band structure  density functional theory  from phys se  quantum espresso 

Which Linux distribution is best for Matter Modeling?

9   Matter Modeling Asked on 12/11/2021

high performance computing  matter modeling specific technology  one topic per answer  open source  software 

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