ArticleJournal of chemical theory and computation2022
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations.Chemical reviews · 2026Review
- A Constraint-Based Orbital-Optimized Excited State Method (COOX).Journal of chemical theory and computation · 2024Article
- Understanding Electron Transfer Reactions Using Constrained Density Functional Theory: Complications Due to Surface Interactions.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar Tensor.Journal of chemical theory and computation · 2023Article
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3 authors.
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Abstract
Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H
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