Image super-resolution inspired electron density prediction
Not provided.
Science & Technology - Other Topics↗
Engineering topics
Yuan, Shunyue (ORCID:0000000323128667)
Publications and source records attributed to Yuan, Shunyue (ORCID:0000000323128667).
PyQMC : An all-Python real-space quantum Monte Carlo module in PySCF
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 a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.
Wheeler, William A. (ORCID:0000000283910530)↗