Browsing by Subject "Density Functional Theory"
Now showing items 1-3 of 3
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Connecting Density Functional Theory and Green's Function Theory
(2022)Developing accurate and efficient theoretical approaches to describe the electronic structure has been a long-standing task in quantum chemistry. The main workhouse in quantum chemistry, density functional theory (DFT), has ... -
Electronic Structure Based Investigations of Hybrid Perovskites and Their Nanostructures
(2023)Perovskites are a category of semiconductors with outstanding optoelectronic properties. Especially in the last decades, three-dimensionally connected (“3D”) hybrid perovskites gained an important position as an innovative ... -
First-Principles Studies of Electronic, Optical and Defect Properties of Photovoltaic Materials
(2019)The development of the technology depends heavily on the development of materials. However, how to select the best materials for a specific purpose — i.e. materials selection, is a tricky problem in academia, industry, and ...
