The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908577503903744 |
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| author | Fabian, Marcel David Glaser, Nina Solomon, Gemma C. |
| author_facet | Fabian, Marcel David Glaser, Nina Solomon, Gemma C. |
| contents | The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $π$-electron systems, and its current applications and limitations are discussed. From its inception, the PPP Hamiltonian has helped in the development of new computational approaches in instances where compute is constrained due to its inherent approximations that allow for an efficient representation and calculation of many systems of chemical and technological interest. The crucial influence of electron correlation on the validity of these approximations is discussed, and we review how PPP model exact calculations have enabled a deeper understanding of conjugated polymer systems. More recent usage of the PPP Hamiltonian includes its application in high-throughput screening activities to the inverse design problem, which we illustrate here for two specific fields of technological interest: singlet fission and singlet-triplet inverted energy gap molecules. Finally, we conjecture how utilizing the PPP model in quantum computing applications could be mutually beneficial. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_04632 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications Fabian, Marcel David Glaser, Nina Solomon, Gemma C. Chemical Physics Quantum Physics The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $π$-electron systems, and its current applications and limitations are discussed. From its inception, the PPP Hamiltonian has helped in the development of new computational approaches in instances where compute is constrained due to its inherent approximations that allow for an efficient representation and calculation of many systems of chemical and technological interest. The crucial influence of electron correlation on the validity of these approximations is discussed, and we review how PPP model exact calculations have enabled a deeper understanding of conjugated polymer systems. More recent usage of the PPP Hamiltonian includes its application in high-throughput screening activities to the inverse design problem, which we illustrate here for two specific fields of technological interest: singlet fission and singlet-triplet inverted energy gap molecules. Finally, we conjecture how utilizing the PPP model in quantum computing applications could be mutually beneficial. |
| title | The PPP model - a minimal viable parametrisation of conjugated chemistry for modern computing applications |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2510.04632 |