Research Interests
I am interested in gaining a better understanding of the physics that appears in condensed matter, and in building theoretical models that can capture this physics. For these theoretical models to be truly predictive I often have to resort to using the power of supercomputers and quantum computers, as for realistic materials the interactions of electrons, photons, and vibrating atoms are typically too complicated to allow for a pen-and-paper solution.
I have dedicated great efforts towards understanding how so-called excited electronic states in solids can be controlled, using external handles such as temperature and pressure, and I have developed efficient theoretical and computational approaches for accurately obtaining the properties of these states in a wide range of materials. Some of my predictions have led to minimizing energy losses in LEDs, understanding the mechanisms of efficient energy transfer, and predicting how excited electronic states can dissociate into free electrons that may be harnessed in solar cell devices.
Moreover, I have been developing ways of rigorously constructing theoretical models that retain only the essential characteristics of complex materials, yet capture the physics that is relevant to applications, and are also amenable to efficient solution on quantum computers. This will allow us to understand exotic phases of matter where the interactions between electrons and atomic motion is strong, and which pose a challenge to traditional methods of studying the electronic structure of materials.
My full list of publications is found below and also on Google Scholar: https://scholar.google.co.uk/citations?user=1nxq0bkAAAAJ&hl=en
Publications
- Woncheol Lee, Antonios M. Alvertis, Zhenglu Li, Steven Louie, Marina R. Filip, Jeffrey B. Neaton, Emmanouil Kioupakis. “Phonon screening of excitons in atomically thin semiconductors”. Physical Review Letters 133, 206901 (2024)
- Christopher Coveney, Jonah B. Haber, Antonios M. Alvertis, Jeffrey B. Neaton, Marina R. Filip. “Rearrangement collision theory of phonon-driven exciton dissociation”. Physical Review B, 110, 054307 (2024)
- Antonios M. Alvertis, Jonah B. Haber, Zhenglu Li, Christopher J.N. Coveney, Steven G. Louie, Marina R. Filip, Jeffrey B. Neaton. “Phonon screening and dissociation of excitons at finite temperatures from first principles”. Proceedings of the National Academy of Sciences 121, e2403434121 (2024)
- Antonios M. Alvertis*, David Williams-Young, Fabien Bruneval, Jeffrey B. Neaton. “Influence of electronic correlations on electron-phonon interactions of molecular systems with the GW and coupled cluster methods”. Journal of Chemical Theory and Computation (2024)
- Pratyush Gosh, Antonios M. Alvertis, Rituparno Chowdhury, Petri Murto, Alexander J Gillett, Shengzhi Dong, Alexander J Sneyd, Hwan-Hee Cho, Emrys W Evans, Bartomeu Monserrat, Feng Li, Christoph Schnedermann, Hugo Bronstein, Richard H Friend, Akshay Rao. “Decouplng excitons from high-frequency vibrations in organic molecules”. Nature, 629, 355 (2024)
- Antonios M. Alvertis*, Aurelie Champagne, Mauro Del Ben, Diana Qiu, Felipe H. da Jornada, Marina R. Filip, Jeffrey B. Neaton. “Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids”. Physical Review B, 108, 235117 (2023) (Editor’s Suggestion)
- Antonios M. Alvertis*, Jonah B. Haber, Edgar A. Engel, Sahar Sharifzadeh, Jeffrey B. Neaton. “Phonon-induced exciton localization in molecular crystals from first principles”. Physical Review Letters, 130, 086401 (2023) (Featured on the cover of the journal)
- Alexander J. Gillett, Anton Pershin, Raj Pandya, Sascha Feldmann, Alexander J. Sneyd, Antonios M. Alvertis, Emrys W. Evans, Tudor H. Thomas, Lin-Song Cui, Bluebell H. Drummond, Gregory D. Scholes, Yoann Olivier, Akshay Rao, Richard H. Friend, David Beljonne. “Dielectric control of reverse intersystem crossing in thermally activated delayed fluorescence emitters”. Nature Materials, 21, 1150 (2022)
- Antonios M. Alvertis* and Edgar A. Engel. “Importance of vibrational anharmonicity for electron-phonon coupling in molecular crystals”. Physicals Review B, 105, L180301 (2022)
- Konstantinos Lambropoulos, Antonios M. Alvertis, Andreas Morphis, Constantinos Simserides. “Cyclo[18]carbon including zero-point motion: ground state, first singlet and triplet excitations, and hole transfer”. Physical Chemistry Chemical Physics, 24, 7779 (2022)
- Raj Pandya, …, Antonios M. Alvertis, et al. “Microcavity-like exciton-polaritons can be the primary photoexcitation in bare organic semiconductors”. Nature Communications, 12:6519 (2022)
- Timothy J. H. Hele, Bartomeu Monserrat, Antonios M. Alvertis*. “Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: a mode-resolved picture and the effect of molecular size”. The Journal of Chemical Physics, 154, 244109 (2021)
- Raj Pandya, Antonios M. Alvertis, Qifei Gu, Jooyoung Sung, Laurent Legrand, David Kreher, Thierry Barisien, Alex W. Chin, Christoph Schnedermann, Akshay Rao. “Exciton diffusion in highly-ordered one dimensional conjugated polymers: effects of back-bone torsion, electronic symmetry, phonons and annihilation”. The Journal of Physical Chemistry Letters, 12, 3669 (2021)
- Antonios M. Alvertis*, Raj Pandya, Loreta A. Muscarella, Nipun Sawhney, Malgorzata Nguyen, Bruno Ehrler, Akshay Rao, Richard H. Friend, Alex W. Chin, Bartomeu Monserrat. “Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors”. Physical Review B, 102, 081122(R) (2020)
- Antonios M. Alvertis*, Raj Pandya, Claudio Quarti, Laurent Legrand, Thierry Barisien, Bartomeu Monserrat, Andrew J. Musser, Akshay Rao, Alex W. Chin, David Beljonne. “First principles modeling of exciton-polaritons in polydiacetylene chains”. The Journal of Chemical Physics, 153, 084103 (2020)
- Antonios M. Alvertis, Steven Lukman, Timothy J. H. Hele, Eric G. Fuemmeler, Jiaqi Feng, Jishan Wu, Neil C. Greenham, Alex W. Chin, Andrew J. Musser. “Switching between coherent and incoherent singlet fission via solvent-induced symmetry-breaking”. Journal of the American Chemical Society, 141, 44, 17558-17570 (2019)
- Christoph Schnedermann, Antonios M. Alvertis, Torsten Wende, Steven Lukman, Jiaqi Feng, Florian A.Y.N. Schröder, David H.P. Turban, Jishan Wu, Nicholas D.M. Hine, Neil C. Greenham, Alex W. Chin, Akshay Rao, Philipp Kukura, Andrew J. Musser. “A Molecular Movie of Ultrafast Singlet Fission”. Nature Communications, 10:4207 (2019)
- Antonios M. Alvertis*, Florian A.Y.N. Schröder, Alex W. Chin. “Non-equilibrium relaxation of hot states in organic semiconductors: impact of mode-selective excitation on charge transfer”. The Journal of Chemical Physics, 151, 084104 (2019)
*Corresponding author