Questions tagged [reproducing-data-from-papers]

When there's a calculation or data in a paper that the user is trying to reproduce.

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How did they calculate the indirect radiative recombination rate in this paper?

In this paper they calculated radiative recombination rates for Germanium using an effective mass model and I am trying to calculate the indirect spontaneous radiative recombination rate related to ...
Peter Pien's user avatar
3 votes
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Reproduce Dissociation Energy of BH molecule with PySCF

I want to reproduce the bond dissociation energy of the BH molecule as stated in the book 'Molecular Electronic Structure Theory' by Helgaker et al, (chapter 8.3.1), using FCI with 1 frozen core ...
jakg's user avatar
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2 votes
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Creating Monoclinic boxes with Packmol?

I am trying to reproduce this paper and the unit cell for the system is Monoclinic. I have already generated the surface, and now need to generate the waterbox that is placed in contact with the ...
Hemanth Haridas's user avatar
2 votes
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How to set G-type AFM and U parameters in VASP when optimizing structure?

I am trying to reproduce results from research. In computation details part, it mentioned some setting about G-type AFM and Hubbard parameter: 1. A Hubbard parameter (U) of 5 eV was used to treat the ...
Tieyuan Bian's user avatar
2 votes
0 answers
61 views

Thermal conductivity of cylindrical Si nanowire is lower than expected

I am trying to recreate the results from this paper. Specifically, the nanowire I am testing is cylindrical with a cross-sectional area of 24 nm2 and a length of 10 nm. I am expecting a thermal ...
wienerwastaken's user avatar