系统的复吸收势法

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2010-01-01 DOI:10.4064/DM469-0-1

J. Kungsman, M. Melgaard

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引用次数: 4

摘要

复吸收势(CAP)方法在量子化学中广泛用于计算标量值和矩阵值哈密顿量的共振。在半经典极限h→0下，我们考虑实轴附近的共振，并通过证明共振是非自伴随CAP哈密顿量的摄动特征值，在抽象矩阵值集上严格地建立了CAP方法，反之亦然。基于伪微分算子理论和微局部分析的证明。

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Complex absorbing potential method for systems

The Complex Absorbing Potential (CAP) method is widely used to compute resonances in Quantum Chemistry, both for scalar valued and matrix valued Hamiltonians. In the semiclassical limit h → 0 we consider resonances near the real axis and we establish the CAP method rigorously in an abstract matrix valued setting by proving that resonances are perturbed eigenvalues of the nonselfadjoint CAP Hamiltonian, and vice versa. The proof is based on pseudodifferential operator theory and microlocal analysis.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.

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