Shannon Wavelet-Based Approximation Scheme for Information Entropy Integrals in Confined Domain

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Sayan Banik
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引用次数: 0

Abstract

In this work, the author attempted to develop a Shannon wavelet-based numerical scheme to approximate the information entropies in both configuration and momentum space corresponding to the ground and adjacent excited energy states of one-dimensional Schrödinger equation appearing in non-relativistic quantum mechanics. The development of this scheme is based on the judicious use of sinc scale functions as an approximation basis and a suitable numerical quadrature to approximate entropies in position and momentum spaces. Priori and posteriori errors appearing in the approximations of wave functions and entropy integrals have been discussed. The scheme (coded in Python) has been subsequently exercised for various exactly solvable and quasi-exactly solvable non-relativistic quantum mechanical models in confined domain.

Abstract Image

基于香农小波的封闭域信息熵积分近似方案
在这项工作中,作者试图开发一种基于香农小波的数值方案,以近似非相对论量子力学中出现的一维薛定谔方程的基态和相邻激发能态对应的构型空间和动量空间的信息熵。该方案的开发基于对 sinc 标度函数作为近似基础的明智使用,以及对位置和动量空间熵进行近似的合适数值正交。对波函数和熵积分近似中出现的先验误差和后验误差进行了讨论。该方案(用 Python 编码)随后被用于各种可精确求解和准精确求解的约束域非相对论量子力学模型。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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