Parametrization of complex absorbing potentials for time-dependent quantum dynamics using multi-step potentials

文献信息

发布日期 2001-06-28
DOI 10.1039/B101900G
影响因子 3.676
作者

Á. Vibók, G. J. Halász


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摘要

In this work, the reflection and transmission of plane waves are examined from a ‘true’ complex potential. In our previous paper a simple and exact numerical procedure was proposed for treating the absorbing potential problem. The comparison of this multi-step potential method with the time-dependent wavepacket approach gave very good agreement, so our present aim is to examine an appropriate polynomial form of negative complex potentials (NCPs) using the step potential method. Calculations have been presented that optimize the coefficients and exponents of the power functions so as to get a minimal value for the sum of the reflection and transmission coefficients as a function of the kinetic energy and the absorbing length.

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来源期刊

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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