4 citations · 4 across the 1 of their papers we have counts for
4 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…
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales +1
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened inte…
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
Sergei Iskakov, Chia-Nan Yeh, Pavel Pokhilko +10
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and ma…
Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
Pavel Pokhilko, Chia-Nan Yeh, Miguel A. Morales +1
We apply tensor hypercontraction (THC) to reduce the computational scaling of expensive fully self-consistent Green's function methods. We present an efficient MPI-parallel algorit…