4 citations · 4 across the 2 of their papers we have counts for
3 papers
Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
Stephen Jon Quiton, Juan D. F. Pottecher, Martin Head-Gordon +1
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volum…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Optimized auxiliary functions for robust mitigation of finite-size errors in periodic hybrid density functional theory
Stephen Jon Quiton, Juan D. F. Pottecher, Xin Xing +2
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and…