119 citations · 771 across the 19 of their papers we have counts for
20 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…
Low-Scaling Algorithm for the Random Phase Approximation using Tensor Hypercontraction with k-point Sampling
Chia-Nan Yeh, Miguel A. Morales
We present a low-scaling algorithm for the random phase approximation (RPA) with \textbf{k}-point sampling in the framework of tensor hypercontraction (THC) for electron repulsion…
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…
Fully Self-Consistent Finite-Temperature in Gaussian Bloch Orbitals for Solids
Chia-Nan Yeh, Sergei Iskakov, Dominika Zgid +1
We present algorithmic and implementation details for the fully self-consistent finite-temperature method in Gaussian Bloch orbitals for solids. Our implementation is based on…
Relativistic Self-Consistent : Exact Two-Component Formalism with One-Electron Approximation for Solids
Chia-Nan Yeh, Avijit Shee, Qiming Sun +2
We present a formulation of relativistic self-consistent for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Cou…
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…
Analytical Continuation of Matrix-Valued Functions: Carathéodory Formalism
Jiani Fei, Chia-Nan Yeh, Dominika Zgid +1
Finite-temperature quantum field theories are formulated in terms of Green's functions and self-energies on the Matsubara axis. In multi-orbital systems, these quantities are relat…
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…
Testing the GFCCSD impurity solver on real materials within the self-energy embedding theory framework
Chia-Nan Yeh, Avijit Shee, Sergei Iskakov +1
We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-ene…
Nevanlinna Analytical Continuation
Jiani Fei, Chia-Nan Yeh, Emanuel Gull
Simulations of finite temperature quantum systems provide imaginary frequency Green's functions that correspond one-to-one to experimentally measurable real-frequency spectral func…
Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O -- Results from fully self-consistent self-energy embedding calculations
Chia-Nan Yeh, Sergei Iskakov, Dominika Zgid +1
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO…
Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
Sergei Iskakov, Chia-Nan Yeh, Emanuel Gull +1
The accurate ab-initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated s…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Sparse sampling approach to efficient ab initio calculations at finite temperature
Jia Li, Markus Wallerberger, Naoya Chikano +3
Efficient ab initio calculations of correlated materials at finite temperature require compact representations of the Green's functions both in imaginary time and Matsubara frequen…
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…