تقرير
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
| العنوان: | PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF |
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| المؤلفون: | Wheeler, William A., Pathak, Shivesh, Kleiner, Kevin, Yuan, Shunyue, Rodrigues, João N. B., Lorsung, Cooper, Krongchon, Kittithat, Chang, Yueqing, Zhou, Yiqing, Busemeyer, Brian, Williams, Kiel T., Muñoz, Alexander, Chow, Chun Yu, Wagner, Lucas K. |
| سنة النشر: | 2022 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions. |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1063/5.0139024 |
| URL الوصول: | http://arxiv.org/abs/2212.01482 |
| رقم الأكسشن: | edsarx.2212.01482 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1063/5.0139024 |
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