2 papers
physics.chem-ph2026
Unified MPI Parallelization of Wave Function Methods: iCIPT2 as a Showcase
Qingpeng Wang, Ning Zhang, Wenjian Liu
The integration of quantum chemical methods with high-performance computing is indispensable for handling large systems with modest accuracy or even small systems but with high acc…
physics.chem-ph2025
MetaWave: A Platform for Unified Implementation of Nonrelativistic and Relativistic Wavefunctions
Ning Zhang, Qingpeng Wang, Wenjian Liu
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is hi…