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Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3
Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependen…
Various integral estimations and screening schemes for extended systems in PySCF
Qiming Sun
In this document, we briefly review the two-electron integral algorithms based on the range-separated algorithms and Fourier transform integral algorithms that are implement ed in…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
Junhao Li, Yuan Yao, Adam A. Holmes +4
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater d…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
Co-iterative augmented Hessian method for orbital optimization
Qiming Sun
Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital o…