https://github.com/barakhirshberg/pimd_for_fermions_data
Raw data for https://doi.org/10.1063/5.0008720 and https://arxiv.org/abs/2003.10317
Science Score: 13.0%
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Low similarity (3.3%) to scientific vocabulary
Last synced: 10 months ago
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Raw data for https://doi.org/10.1063/5.0008720 and https://arxiv.org/abs/2003.10317
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Created over 6 years ago
· Last pushed almost 6 years ago
https://github.com/BarakHirshberg/PIMD_for_fermions_data/blob/master/
# PIMD_for_fermions_data Raw data for arXiv:2003.10317, published in https://doi.org/10.1063/5.0008720. Essentially the same code as in the PNAS paper but with a virial estimator for the kinetic energy implemented in the compute. NOTE: found a minor bug in error estimation in the python script. The reported error is too large by a factor of (Neff-1)^(1/4), which is smaller than 2 for all cases considered. I am keeping the original script here for reproducibility but to get the correct error, as described in the SI, replace all "np.sqrt(Neff-1)" in the python script with "(Neff-1)". Also added analyze_fermions_fixed.py for the corrected script.
Owner
- Name: Barak Hirshberg
- Login: BarakHirshberg
- Kind: user
- Company: Tel Aviv University
- Website: http://hirshberg-group.webflow.io/
- Twitter: barak_hirshberg
- Repositories: 1
- Profile: https://github.com/BarakHirshberg
Assistant Professor of Chemistry @ Tel Aviv University