Liverpool Quantum Computational Chemistry Group

We are a newly established quantum computational chemistry group at the University of Liverpool. We design and implement quantum computing algorithms for chemistry and quantum machine learning.

An overview of our research aims, methods and recent highlights can be found on the Research page, and a full list of our publications on the Publications page. You can meet the team on the People page, and if you are interested in working with us, see Join Us.

Research interests: Theoretical and Computational Chemistry · Quantum Machine Learning · Tensor Network Methods (DMRG) · Quantum Computing.

news

Oct 30, 2026	The third cohort of University of Liverpool Fellowships has been announced: five five-year Vice-Chancellor’s Engineering Fellowships in the Faculty of Science and Engineering. Applications close on 30 November 2026.
Sep 28, 2026	Kaj, our first student, joins the group!
Sep 01, 2026	Dilhan joins the Department of Chemistry at the University of Liverpool as a tenure track fellow.

selected publications

PCCP

Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors

Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura, and 15 more authors

Physical Chemistry Chemical Physics, 2026

DOI Bib

@article{kovyrshin2026proton,
  title = {Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors},
  author = {Kovyrshin, Arseny and Manawadu, Dilhan and Altamura, Edoardo and Pennington, George and Jaderberg, Benjamin and Brandhofer, Sebastian and Nyk{\"a}nen, Anton and Miller, Aaron and Talarico, Walter and Knecht, Stefan and Pavo{\v{s}}evi{\'c}, Fabijan and Baiardi, Alberto and Tacchino, Francesco and Tavernelli, Ivano and Mensa, Stefano and Crain, Jason and Tornberg, Lars and Broo, Anders},
  journal = {Physical Chemistry Chemical Physics},
  year = {2026},
  volume = {28},
  number = {4},
  pages = {3035--3054},
  doi = {10.1039/D5CP04097C},
}

MLST

Encoding molecular structures in quantum machine learning

Choy Boy, Edoardo Altamura, Dilhan Manawadu, and 3 more authors

Machine Learning: Science and Technology, 2025

DOI arXiv Bib

@article{boy2025encoding,
  title = {Encoding molecular structures in quantum machine learning},
  author = {Boy, Choy and Altamura, Edoardo and Manawadu, Dilhan and Tavernelli, Ivano and Mensa, Stefano and Wales, David J.},
  journal = {Machine Learning: Science and Technology},
  year = {2025},
  volume = {6},
  number = {4},
  pages = {045076},
  doi = {10.1088/2632-2153/ae304f},
}

PRB

Boosted imaginary time evolution of matrix product states

Benjamin C. B. Symons, Dilhan Manawadu, David Galvin, and 1 more author

Physical Review B, 2024

DOI Bib

@article{symons2024boosted,
  title = {Boosted imaginary time evolution of matrix product states},
  author = {Symons, Benjamin C. B. and Manawadu, Dilhan and Galvin, David and Mensa, Stefano},
  journal = {Physical Review B},
  year = {2024},
  volume = {110},
  number = {17},
  pages = {174302},
  doi = {10.1103/PhysRevB.110.174302},
}