Thesis supervisor: Péter Nagy
Location of studies (in Hungarian): BME Department of Physical Chemistry and Materials Science Abbreviation of location of studies: BME
Description of the research topic:
We aim at further improving the accuracy, efficiency, and functionality of our cutting-edge conventional and local electron correlation based gold standard [CCSD(T) level] electronic structure models [1] via concerted theoretical, high-performance software design, and algorithmic developments. While the accuracy of the CCSD(T) model has been repeatedly corroborated against experiments, our recent accelerated CCSD(T) approaches became one of the most efficient variants, extending the reach of chemically accurate modeling up to record-sized molecules (of 100s or even a 1000 atoms) [1,2]. Our open-access programs [3] are already used in hundreds of research groups worldwide and were repeatedly found to be among the most efficient and accurate by all independent comparisons.
The applicants can select to take part in the following ongoing projects to further improve the applicability of our methods for large-scale computational chemistry simulations:
1) The accuracy and speed of our methods will be substantially increased by implementing our new ideas for better approximations (via, e.g., higher-order perturbative estimates, explicit electron correlation, improved long-range interactions, etc.) and a massively parallel code suitable for use in the largest supercomputers.
2) Development and first practical implementation of similarly efficient local CCSD(T) level observables, such as thermodynamic, structural, spectroscopic, and dynamic molecular properties.
3) Further development and application of our multilevel or embedding methods using gold standard accuracy for the chemically active region combined with cost-efficient models (MP2, DFT, MM) to take into account biochemical, crystal, and solvent environment effects.
The development and application of the new methods are carried out as part of competitive research grants (such as our ERC Starting grant), within our multi-purpose MRCC quantum chemistry program suite [3], and in collaboration with the MRCC developer team as well as international research groups.
Requirements: introductory skills in theoretical/computational chemistry and/or programming. Possible participation in additional Ph.D. talent support or scholarship programs are encouraged and supported.
[1] Journal of Chemical Theory and Computation 15, 5275 (2019) & 17, 860 (2021)
[2] Nature Communications 12, 3927 (2021), J. Am. Chem. Soc. 139, 17052 (2017)
[3] J. Chem. Phys. 152, 074107 (2020), http://www.mrcc.hu
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