基于单中心近似的Auger-Meitner谱运动方程耦合簇单双方法

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-08-29 DOI:10.1039/d5cp02277k

Wojciech Skomorowski, Bruno Nunes Cabral Tenorio, Sonia Coriani

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引用次数: 0

摘要

提出了一种鲁棒且计算效率高的方法来计算俄歇衰变率，该方法将运动方程耦合簇单粒子和双粒子俄歇密度矩阵（也称为两粒子戴森矩阵）与原子计算中预先计算的界-连续统积分（称为单中心近似）相结合。示例应用包括几种中小分子的KLL俄歇电子能谱（AES）。

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An Equation-of-Motion Coupled Cluster Singles and Doubles Approach to Auger-Meitner Spectra Based on the One-Center Approximation

A robust and computationally efficient methodology to compute Auger decay rates is presented that combines equation-of-motion coupled cluster singles and doubles two-particle Auger density matrices (also known as two-particle Dyson matrices) with precalculated bound-continuum integrals from atomic calculations, known as the one-center approximation. Illustrative applications include KLL Auger electron spectra (AES) of several small and medium-sized molecules.

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来源期刊

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.