Static (hyper-)polarizabilities of infinite, conjugated polymers in the framework of density-functional theory
文献信息
It is shown how the effects of an external electrostatic field on infinite, conjugated polymers can be included directly in a density-functional method for electronic-structure calculations. In the simpler case that the field does not break the translational symmetry, our tests results for the H2 molecule show that our computational method is reliable, and our results for trans-polyacetylene and polycarbonitrile demonstrate the effects of the presence of heteroatoms in the backbone as well as that the electronic properties change only a little upon also strong external fields. Finally, we present a method with which these fields can also be treated in the case that they break the translational symmetry of the polymer.
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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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