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### Team Name:
MQS
### Project Description:
In a VQE algorithm, the parameters of the variational circuit are updated by the classical optimizer. Classical optimizers rely on calculating th…
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Our library currently contains code to generate molecular electronic structure Hamiltonians in 2D in the plane wave and dual bases. Such Hamiltonians are interesting in some contexts, for instance jel…
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I have a question regarding the dual plane wave basis.
In my understanding I can create a Fermionic hamiltonian describing the electronic structure in a periodic material, on a discretized grid, wit…
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### Background
For ASE interface, information in json file is not enough.
### Describe the solution you'd like
Velocity, energy eigenvalues (SCF and NSCF), occupations(SCF and NSCF), k-points, k-w…
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### Background
The `scan` functional in ABACUS is just the `MGGA_X_SCAN+MGGA_C_SCAN` version in LibXC, which is the original version of SCAN. and which exhibits undesirable numerical problems that …
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In this issue, [comment with `@njzjz-bot `](https://github.com/njzjz/wenxian/issues/23#issuecomment-2121998880):
```
@njzjz-bot 2312.15492
```
[The GitHub Actions will reply](https://github.co…
njzjz updated
3 months ago
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Is there the double hybrid function of XYG3-family included in libxc? In other words, can I use XYG3-family in other DFT programs by compiling with libxc? Or is there a recommended way to use it? I'm …
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I like the API for qcop and would love to use it as a common interface for energy, hessian, and structure calculations with [Sella](https://github.com/zadorlab/sella)/ASE, similar to the current geome…
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reported by: @CloudyLex
```
Title:
The Formation of Molecular Hydrogen on Silicate Dust Analogs: The Rotational
Distribution
Authors:
Gavilan, L.; Lemaire, J. L.; Vidali, G.; Sabri, T.; Jæger, C…
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It seems like WoS recently changed their export format:
```
if has_item_per_line[heading]: # Iterable field with one item per line
~~~~~~~~~~~~~~~~~^^^^^^^^^
KeyError: 'Z8'
```
Bas…