1.2k citations · 2k across the 8 of their papers we have counts for
9 papers
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…
Ab initio quantum embedding at finite temperature with density matrix embedding theory
Laurence Giordano, Y. Stanley Tan, Zhi-Hao Cui +1
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extende…
Electron localization in disordered quantum systems at finite temperatures
Chong Sun
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to…
Finite-temperature simulations of strongly correlated systems
Chong Sun
This thesis describes several topics related to finite temperature studies of strongly correlated systems: finite temperature density matrix embedding theory (FT-DMET), finite temp…
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…
Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory
Zhi-Hao Cui, Chong Sun, Ushnish Ray +3
We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale natu…