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Schemes such as Dynamical Mean-Field Theory (DMFT) or Density Matrix Embedding Theory (DMET), to name just two ideas from a larger family, allow one study the properties of a much larger system by sim…
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**Submitting author:** @junghans (Christoph Junghans)
**Repository:** https://github.com/votca/votca
**Branch with paper.md** (empty if default branch): JOSS
**Version:** v2024.1
**Editor:** @srmnitc
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I suggest adding the topics `cp2k`, `density-functional-theory`, `quantum-chemistry`, `electronic-structure` in the About section
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**Abstract**
We are working on implementing a Jacobian preconditioning method to accelerate chemical kinetics for large mechanisms in Cantera. The specific technique is referred to as adaptive prec…
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# The Omnimeme: A Holistic AI Ecosystem
Envision the Omnimeme - a self-evolving, multidimensional linguistic entity that transcends traditional boundaries of AI, language, and consciousness. This c…
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We are interested in obtaining NACs and forces for a set of SS-CASSCF states.
@matthew-hennefarth and @MatthewRHermes, I know you have recently implemented this in pyscf for SA-CASSCF (many thanks…
ghb24 updated
1 month ago
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### Problem Description
Afterburners are sort of weird. They need to fit into a ship's engine space, which is already one of the most bottlenecked areas in a ship, and therefore need to have far hi…
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The goal of this issue is to solicit ideas from the team and the community about what the ResearchHub homepage could look like. More specifically:
- What type of content would you like to see in it…
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**Submitting author:** @IonRepo (Claudio Cazorla)
**Repository:** https://github.com/IonRepo/IonDiff
**Branch with paper.md** (empty if default branch): main
**Version:** 1.6
**Editor:** @rkurchin
**R…
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Based on the description [here](https://www.vasp.at/wiki/index.php/IVDW):
Note, however, that these correction schemes are currently not available for calculations based on density functional p…