Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids

CN Yeh, S Iskakov, D Zgid, E Gull - Physical Review B, 2022 - APS
We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …

Correlated materials design: prospects and challenges

R Adler, CJ Kang, CH Yee… - Reports on Progress in …, 2018 - iopscience.iop.org
The design of correlated materials challenges researchers to combine the maturing, high
throughput framework of DFT-based materials design with the rapidly-develo** first …

: Quasiparticle self-consistent with ladder diagrams in

B Cunningham, M Grüning, D Pashov… - Physical Review B, 2023 - APS
We present an extension of the quasiparticle self-consistent GW approximation (QS GW)[T.
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

H Siddiquee, C Broyles, E Kotta, S Liu, S Peng… - Nature …, 2023 - nature.com
The interaction between strong correlation and Berry curvature is an open territory of in the
field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo …

Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants

A Förster, E van Lenthe, E Spadetto… - Journal of chemical …, 2023 - ACS Publications
We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …

Low-order scaling quasiparticle self-consistent GW for molecules

A Förster, L Visscher - Frontiers in Chemistry, 2021 - frontiersin.org
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …

Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids

S Iskakov, CN Yeh, P Pokhilko, Y Yu, L Zhang… - Computer Physics …, 2025 - Elsevier
The accurate ab-initio simulation of molecules and periodic solids with diagrammatic
perturbation theory is an important task in quantum chemistry, condensed matter physics …

Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting

CN Yeh, MA Morales - Journal of Chemical Theory and …, 2024 - ACS Publications
We present low-scaling algorithms for GW and constrained random phase approximation
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …

Exploring the statically screened correction to the self-energy: Charged excitations and total energies of finite systems

A Förster, L Visscher - Physical Review B, 2022 - APS
Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …

Efficient full frequency GW for metals using a multipole approach for the dielectric screening

DA Leon, A Ferretti, D Varsano, E Molinari, C Cardoso - Physical Review B, 2023 - APS
The properties of metallic systems with important and structured excitations at low energies,
such as Cu, are challenging to describe with simple models like the plasmon pole …