Thesis topic proposal
 
Mihály Kállay
Development of explicitly correlated local correlation methods

THESIS TOPIC PROPOSAL

Institute: Budapest University of Technology and Economics
chemistry
George A. Olah Doctoral School of Chemistry and Chemical Technology

Thesis supervisor: Mihály Kállay
Location of studies (in Hungarian): BME Department of Physical Chemistry and Materials Science
Abbreviation of location of studies: BME


Description of the research topic:

The local correlation methods developed in our group allow for the accurate calculation of molecular energies,
and thus the estimation of energy differences relevant for chemistry, such as reaction heats, complexation
energies, or barrier heights. However, these calculations are still rather time-consuming as large one-electron basis
sets are required due to the slow convergence of the correlation energy with the size of the basis set. The basis set
convergence of correlation methods can be accelerated by explicitly correlated methods, which employ wave
function models explicitly depending on the inter-electronic coordinates. In this project, first, reduced-cost
canonical explicitly correlated Møller–Plesset (MP2) and coupled-cluster singles and doubles with perturbative
triples [CCSD(T)] methods will be developed invoking the frozen natural orbital and natural auxiliary function
approximations, which are also the cornerstones of our local correlation approaches. In the second step, based on
the above developments, explicitly correlated local MP2 and CCSD(T) approaches will be designed and
implemented. The new methods will be tested for the calculation of total energies, reaction energies, and
interaction energies for large molecular systems.

Number of students who can be accepted: 1

Deadline for application: 2024-05-30