34 citations · 154 across the 12 of their papers we have counts for
13 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…
Self-consistent vertex corrected with static and dynamic screening using tensor hypercontraction: assessment of molecular charged excitations
Munkhorgil Wang, Ming Wen, Pavel Pokhilko +3
We investigate self-consistent vertex corrections to the self-energy for ionization potentials (IPs) and electron affinities (EAs). We benchmark IPs against CCSD(T) referen…
Homotopy continuation method for solving Dyson equation fully self-consistently: theory and application to NdNiO2
Pavel Pokhilko, Dominika Zgid
Solution of the Dyson equation for the small-gap systems can be plagued by large non-converging iterations. In addition to the convergence issues, due to a high non-linearity, the…
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…
Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
Pavel Pokhilko, Dominika Zgid
Using generalizations of natural orbitals, spin-averaged natural orbitals, and two-particle charge correlators for solids, we investigate electronic structure of antiferromagnetic…
Evaluation of Neel temperatures from fully self-consistent broken-symmetry GW and high-temperature expansion: application to cubic transition-metal oxides
Pavel Pokhilko, Dominika Zgid
Using fully self-consistent thermal broken-symmetry GW we construct effective magnetic Heisenberg Hamiltonians for a series of transition metal oxides (NiO, CoO, FeO, MnO), capturi…
Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
Pavel Pokhilko, Dominika Zgid
We adopt a broken-symmetry strategy for evaluating effective magnetic constants within the fully self-consistent GW method. To understand the degree of spin contamination prese…
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…
Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices
Pavel Pokhilko, Dominika Zgid
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function metho…
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…
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
Pavel Pokhilko, Dmitry S. Bezrukov, Anna I. Krylov
Macroscopic assemblies of interacting spins give rise to a broad spectrum of behaviors determined by the spatial arrangement of the magnetic sites and the electronic interactions b…