Resonance Energies from Complex Absorbing Potentials: A Complex Basis Function Approach in the η → 0 Limit

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Deepak Kumar,HRISHIKESH RAJBONGSHI,Ashish Kumar Gupta
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引用次数: 0

Abstract

Complex Absorbing Potentials (CAP) are non-physical in nature, and they introduce artificial perturbations to the systems, resulting in unwanted shifts in the calculated resonance energies. This study presents a novel methodology for eliminating these artificial reflections using Complex Basis Functions (CBF). The eigenfunctions obtained at high CAP strength parameter(η) are used as CBF, and resonance energies are calculated in the limit of η → 0+ . This method not only generates perturbation-free resonance energies, but also produces the resonance wavefunction at η → 0+ . The resulting complex resonance energies obtained using these CBFs are independent of both the CAP box-size parameters and the optimal value of η. Consequently, the proposed approach eliminates the need to optimise the CAP-onset parameters while providing reliable and parameter-independent resonance energies.
复吸收势的共振能:η→0极限下的复基函数法
复杂吸收电位(CAP)在本质上是非物理的,它们给系统引入了人为的扰动,导致计算出的共振能量发生了不必要的变化。本研究提出了一种利用复基函数(CBF)消除人工反射的新方法。在高CAP强度参数(η)下得到的特征函数作为CBF,在η→0+的极限下计算共振能。该方法不仅能产生无微扰共振能量,而且能产生η→0+处的共振波函数。使用这些CBFs得到的复共振能量与CAP盒尺寸参数和η的最优值无关。因此,所提出的方法消除了优化cap起始参数的需要,同时提供可靠且与参数无关的共振能量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: 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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