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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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GPAW is a density-functional theory (DFT) [Python](https://www.python.org/) code based on the projector-augmented wave ([PAW](https://wiki.fysik.dtu.dk/gpaw/documentation/introduction_to_paw.html#intr…
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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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@nspope sent me this, which is a good core for a new tutorial on cross coalescence rates. Probably worth waiting until some of the core functionality (e.g. `rates_from_ecdf`) is implemented in _tskit_…
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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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# 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,
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: …
miasb updated
3 months ago
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**Submitting author:** @rajitachandak (Rajita Chandak)
**Repository:** https://github.com/nppackages/lpcde
**Branch with paper.md** (empty if default branch):
**Version:** v.0.1.4
**Editor:** @spholm…
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Hi,
I want to take some density matrices at varying levels of convergence and pass them into an ML model I have built based on the 3-21G* basis to predict the Hamiltonian. I also want to do the sam…