Ph.D. and undergraduate students
- with Chemistry, Physics, Material Science, or related background and
- with experience and extensive motivation in theoretical/computational modeling of reactions and molecular interactions and/or
development/programming of quantum chemistry models
are encouraged to look at the project descriptions below and contact Péter to discuss potential thesis projects.
We aim at further improving the accuracy, efficiency, and functionality of our cutting-edge conventional and local electron correlation based electronic structure models, especially at the many-body perturbation (PT) theory and coupled cluster (CC) level, as well as at the intersection of DFT and wave function based approaches. This is achieved via concerted high-performance software design, as well as theoretical and algorithmic developments in our local natural orbital (LNO) family of methods.
For example, while the accuracy of the gold standard CCSD(T) model has been repeatedly corroborated against experiments, our 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  are already used in dozens of research groups worldwide and were repeatedly found to be among the most efficient and accurate by all independent comparisons. The development are part of the MRCC program package with close to 1000 users.
Successful candidates will contribute to some of the development (D) and/or application (A) projects:
D1) 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.
D2) Development and practical implementation of similarly efficient TD-DFT and local CCSD(T) level observables, such as thermodynamic, structural, spectroscopic, and dynamic molecular properties.
D3) 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.
D4) Extensions of these efficient and accurate DFT, PT, and CC methods to open-shell and multireference systems.
These ongoing developments enable the uniquely reliable simulation of intricate chemical processes of practical importance, which are both complicated to study experimentally and not accessible with chemical accuracy via any other lower-cost model. In particular, our aim is the predictive modeling and atomistic understanding of challenging covalent- and non-covalent interactions in large molecules, where modern workhorse computational methods (such as DFT) have well-known difficulties:
A1) complicated long-range aromatic, ionic, and hydrogen/halogen-bond interactions between large molecules governing, e.g., supramolecular and catalyst-substrate interactions.
A2) the mechanism of environment-friendly and selective organo-, and transition-metal catalytic reactions involving both closed- and open-shell species.
A3) surface and enzyme catalysis, as well as protein-drug interactions via multi-level embedding models to take into account solvent, ionic crystal, and protein environment effects.
 Journal of Chemical Theory and Computation 15, 5275 (2019) & 17, 860 (2021)
 Nature Communications 12, 3927 (2021), J. Am. Chem. Soc. 139, 17052 (2017)
 J. Chem. Phys. 152, 074107 (2020)
For more information and to apply visit http://www.fkt.bme.hu/~theoreticalchem/index.php/open-positions