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Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids
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 …
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
Correlated materials design: prospects and challenges
The design of correlated materials challenges researchers to combine the maturing, high
throughput framework of DFT-based materials design with the rapidly-develo** first …
throughput framework of DFT-based materials design with the rapidly-develo** first …
: Quasiparticle self-consistent with ladder diagrams in
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 …
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
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 …
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 …
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …
Low-order scaling quasiparticle self-consistent GW for molecules
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …
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
The accurate ab-initio simulation of molecules and periodic solids with diagrammatic
perturbation theory is an important task in quantum chemistry, condensed matter physics …
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
We present low-scaling algorithms for GW and constrained random phase approximation
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …
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
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 …
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
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 …
such as Cu, are challenging to describe with simple models like the plasmon pole …