Wavepacket basis for time-dependent processes and its application to relaxation in resonant electronic transport
文献信息
Stroboscopic wavepacket basis sets [P. Bokes, F. Corsetti, R. W. Godby, Phys. Rev. Lett., 2008, 101, 046402] are specifically tailored for a description of time-dependent processes in extended systems, such as non-periodic geometries of various contacts consisting of solids and molecules. The explanation of the construction of such a basis for two simple finite systems is followed by a review of the general theory for extended systems with continuous spectrum. The latter is further elaborated with the introduction of the interaction representation which takes full advantage of the time-dynamics built into the basis. The formalism is applied to a semi-analytical example of electronic transport through resonant tunnelling barrier in 1D. Through the time-dependent generalisation of the Landauer formula given in terms of the Fourier expansion of the transmission amplitude we analyze the temporal character of the onset of the steady-state. Various time-scales in this process are shown to be directly related to the energetic structure of the resonant barrier.
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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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