Optimally tuned starting point for single-shot calculations of solids
The dependence of ab initio many-body perturbation theory within the GW approximation on
the eigensystem used in calculating quasiparticle corrections limits this method's predictive …
the eigensystem used in calculating quasiparticle corrections limits this method's predictive …
Minimal molecular building blocks for screening in quasi-two-dimensional organic–inorganic lead halide perovskites
Layered hybrid organic–inorganic lead halide perovskites have intriguing optoelectronic
properties, but some of the most interesting perovskite systems, such as defective …
properties, but some of the most interesting perovskite systems, such as defective …
Quasiparticle and excitonic properties of monolayer within many-body perturbation theory
In the monolayer limit, 1 T′ WTe 2 is a two-dimensional topological insulator exhibiting the
quantum spin Hall effect and is believed to host an excitonic insulator ground state …
quantum spin Hall effect and is believed to host an excitonic insulator ground state …
Spinor /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance
Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE)
absorption spectra for materials with spin-orbit coupling have commonly been done by …
absorption spectra for materials with spin-orbit coupling have commonly been done by …
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Computing the $ GW $ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE)
absorption spectra for materials with spin-orbit coupling has commonly been done by …
absorption spectra for materials with spin-orbit coupling has commonly been done by …
[PDF][PDF] Supporting Information for Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles
To obtain the mean-field starting point required for the calculation of the self-energy
operator, Σ, we first perform a DFT calculation with the Perdew-Burke-Ernzerhof (PBE) …
operator, Σ, we first perform a DFT calculation with the Perdew-Burke-Ernzerhof (PBE) …