ReviewThe journal of physical chemistry letters2023
Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials.
Review in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- A Flexible, Automated, and Basis-Set-Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wave Functions and Its Application to Inter- and Intramolecular Cases.The journal of physical chemistry letters · 2026Article
- Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.Journal of chemical theory and computation · 2026Article
- Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.Journal of chemical theory and computation · 2025Article
- Combining Strongly Orthogonal Geminals with Explicitly Correlated Corrections.Journal of chemical theory and computation · 2025Article
- Expectation Value-pCCD-Based Methods for Single-Electron Properties.The journal of physical chemistry. A · 2025Article
- Frozen-Pair-Type pCCD-Based Methods and Their Double Ionization Variants to Predict Properties of Prototypical BN-Doped Light Emitters.Journal of chemical theory and computation · 2025Article
- Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes.Journal of chemical theory and computation · 2025Article
- Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches.Journal of chemical theory and computation · 2025Article
- Recent Advances in the Application of Coumarins as Photosensitizers for the Construction of a Dye-Sensitized Solar Cell.ACS omega · 2025Review
- Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation.Journal of chemical theory and computation · 2024Article
- Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPVs). Specifically, we focus on the computational advantages of geminal-based methods over standard approaches and identify the critical aspects of OPV development. Examples are reliable and efficient computations of orbital energies, electronic spectra, and van der Waals interactions. Geminal-based models can also be combined with quantum embedding techniques and a quantum information analysis of orbital interactions to gain a fundamental understanding of the electronic structures and properties of realistic OPV building blocks. Furthermore, other organic components present in, for instance, dye-sensitized solar cells (DSSCs) represent another promising scope of application. Finally, we provide numerical examples predicting the properties of a small building block of OPV components and two carbazole-based dyes proposed as possible DSSC sensitizers.
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Registered trials
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