1.2k citations · 1.3k across the 7 of their papers we have counts for
8 papers
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…
Quantum computation of conical intersections on a programmable superconducting quantum processor
Shoukuan Zhao, Diandong Tang, Xiaoxiao Xiao +7
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face comput…
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…
OpenFermion: The Electronic Structure Package for Quantum Computers
Jarrod R. McClean, Kevin J. Sung, Ian D. Kivlichan +32
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and…