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- implementation of self-consistent procedure to solve Sternheimer Equation
- efficient integral evaluation
- modular use of different external potentials
- derivative of self-consistent KS potenti…
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Hi,
i'm currently trying to do citations with clickable DOI links. It seems to work fine for all DOIs with numbers and letters in the link, but links with numbers don't show up for me.
Example: …
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It would nice to have basic density matrix related functionalities that are part of basic quantum information theory computations (partial trace, entropy, fidelity, purity..)
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- Provide the theoretical framework and mathematical formalism that the code is based on, including the use of plane-wave basis sets and pseudopotentials.
- Develop a Block Davidson algorithm for sol…
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The main purpose of `density_functional_theory.py` is to reproduce experiments for NeurIPS submission (QM1B).
Task:
1. Move `density_functional_theory.py` to specific `QM1B\` folder.
2. move na…
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### Background
At present, it seems that ABACUS can only calculate the partial (band decomposed) charge density for $\Gamma$ point according to parameter `calculation = get_pchg`.
### Describe the …
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# Physics-constrained Bayesian inference of state functions in classical density-functional theory | Academic
[https://peter-yatsyshin.netlify.app/publication/paper_2/](https://peter-yatsyshin.net…
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Hi all,
Is there any interest in combining the static and adaptive mesh refinement approaches? I am finding many instances where I would like to adaptively refine only a specific region of the flo…
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Hi Tigramite team! I like the new CausalMediation class, however I am having trouble using it on data that have NaNs.. It works fine when I drop all the rows that contain any NaN though. I do want to …
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I noticed the package [Hetero2d](https://github.com/cmdlab/Hetero2d) which has the following [Package Description](https://github.com/cmdlab/Hetero2d#package-description):
>
> The 2D-substrate he…