Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …
provides a consistent approach for describing the ground and excited states without any …
Spin-dependent interactions in orbital-density-dependent functionals: Noncollinear Koopmans spectral functionals
A Marrazzo, N Colonna - Physical Review Research, 2024 - APS
The presence of spin-orbit coupling or noncollinear magnetic spin states can have dramatic
effects on the ground-state and spectral properties of materials, in particular on the band …
effects on the ground-state and spectral properties of materials, in particular on the band …
Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
We present a comparison of various approximations to self-consistency in the GW method,
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and …
Solving multipole challenges in the benchmark enables precise low-scaling calculations
The GW approximation is a widely used method for computing electron addition and
removal energies of molecules and solids. The computational effort of conventional GW …
removal energies of molecules and solids. The computational effort of conventional GW …
Dimensionally consistent Gaussian basis set bridging bulk solids and nanomaterials
T Dong, Y Jiang, Y Li, M Pei, P Han, D Xu… - Physical Review B, 2024 - APS
Gaussian basis sets are highly appealing for large-scale electronic structure calculations of
quantum dots (QDs) due to their smaller basis set size and ease of computing multicenter …
quantum dots (QDs) due to their smaller basis set size and ease of computing multicenter …