119 citations · 771 across the 19 of their papers we have counts for
8 papers · 1 filter
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 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…
Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
Avijit Shee, Chia-Nan Yeh, Bo Peng +2
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an…
Iterative subspace algorithms for finite-temperature solution of Dyson equation
Pavel Pokhilko, Chia-Nan Yeh, Dominika Zgid
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both…
Exploring Coupled Cluster Green's function as a method for treating system and environment in Green's function embedding methods
Avijit Shee, Chia-Nan Yeh, Dominika Zgid
Within the self-energy embedding theory (SEET) framework, we study coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system…
Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2
Pavel Pokhilko, Sergei Iskakov, Chia-Nan Yeh +1
One-particle Green's function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green's functions directly provide electronic energies an…
Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study
Chia-Nan Yeh, Jeng-Da Chai
We investigate the role of Kekule and non-Kekule structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation densit…
Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods
Chia-Nan Yeh, Pei-Yin Lee, Jeng-Da Chai
In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1 - 20), designated as n-PP, are taken as finite-size models of the narrowest ar…