Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study
文献信息
Stephan Sagmeister, Claudia Ambrosch-Draxl
We perform first-principle calculations for the macroscopic dielectric function within an all-electron full-potential framework, i.e., the linearized augmented planewave (LAPW) method. To this extent we pursue two different routes, which are, on the one hand, many-body perturbation theory (MBPT) by solving the BetheāSalpeter equation (BSE), and time-dependent density functional theory (TDDFT), on the other hand. The implementation into one program package, i.e., the EXC!TiNG code, allows a direct comparison of these approaches, in terms of accuracy as well as efficiency. We briefly review the theory, and describe in detail the quantities specific to the LAPW method. As an example we show the results for GaAs which is well-investigated in the literature, and hence serves as a stringent test case.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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