ArticleThe journal of physical chemistry letters2024
Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Revealing ultrafast proton-transfer-mediated autoionization as a source of low-energy electrons in hydrogen-bonded systems.Nature communications · 2026Article
- Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization Group.Journal of chemical theory and computation · 2024Article
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Authors and funding
5 authors.
Funding
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Abstract
In this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence electron. We examine the ICD dynamics in a series of noncovalent bonded dimer systems, including hydrogen-bonded and purely van der Waals (VdW)-bonded systems. In comparison to previous work, we show that RT-TDDFT simulations with a CAP correctly capture the ICD phenomenon in systems exhibiting a stronger binding energy. The calculated time scales for ICD of the studied systems are in the range of 5-50 fs, in agreement with previous studies. However, there is a breakdown in the accuracy of the methodology for the pure VdW-bonded systems. Overall, the presented RT-TDDFT/CAP methodology provides a powerful tool for differentiating between competing electronic relaxation pathways following inner-valence or core ionization without necessitating any
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