Inhomogeneous STLS theory and TDCDFT

文献信息

发布日期 2009-04-30
DOI 10.1039/B904385N
影响因子 3.676
作者

John F. Dobson


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摘要

We consider the inhomogeneous Singwi–Tosi–Land–Sjolander theory (ISTLS) of Dobson, Wang and Gould (Phys. Rev. B, 2002, 66, 081108(R)), and possible generalizations, in the context of time dependent current density functional theory (TDCDFT) and its tensor exchange correlation kernel fxc. We show that ISTLS corresponds to an fxc that is nonlocal in space but has only a trivial frequency dependence, and only a very simple tensorial structure. We propose approaches that may obtain more realistic structure while retaining the positive ISTLS features, namely that strong spatial inhomogeneity is allowed, with a kernel that contains physics specific to the inhomogeneous system under study, rather than being based on uniform-gas data.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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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