Many-Body Green's Function Theory for Electronic Excitations in Complex Chemical Systems
M Zhang, Y Liu, Y Jiang, Y Ma - The Journal of Physical Chemistry …, 2023 - ACS Publications
The GW method and the Bethe–Salpeter equation (BSE) have exhibited excellent
performance in computing charged and neutral electronic excitations in materials of various …
performance in computing charged and neutral electronic excitations in materials of various …
First-principles investigation of near-surface divacancies in silicon carbide
The realization of quantum sensors using spin defects in semiconductors requires a
thorough understanding of the physical properties of the defects in the proximity of surfaces …
thorough understanding of the physical properties of the defects in the proximity of surfaces …
Accelerating GW Calculations of Point Defects with the Defect-Patched Screening Approximation
The GW approximation has been widely accepted as an ab initio tool for calculating defect
levels with the many-electron effect included. However, the GW simulation cost increases …
levels with the many-electron effect included. However, the GW simulation cost increases …
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 …
Accurate Excitation Energies of Point Defects from Fast Particle–Particle Random Phase Approximation Calculations
We present an efficient particle–particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
Optoelectronic properties of electron-acceptor molecules adsorbed on graphene/silicon carbide interfaces
Silicon carbide has emerged as an optimal semiconducting support for graphene growth. In
previous studies, the formation of an interfacial graphene-like buffer layer covalently bonded …
previous studies, the formation of an interfacial graphene-like buffer layer covalently bonded …
Numerical methods for efficient GW calculations and the applications in low-dimensional systems
The GW approximation (GWA) of quasiparticle self-energy is a well-established method for
quantitative description of single-particle excitations and has been successfully applied to a …
quantitative description of single-particle excitations and has been successfully applied to a …
Disentangling photoexcitation and photoluminescence processes in defective MgO
Oxygen vacancies are ubiquitous in oxides and strongly influence the material's electronic
structure and catalytic and transport properties. Here we focus on a seemingly simple …
structure and catalytic and transport properties. Here we focus on a seemingly simple …
GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems
We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter
equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical …
equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical …
Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
We present an efficient particle-particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …