My research focuses on the development of novel ab-initio approaches for describing strongly correlated systems. Standard quantum chemical wave function methods allow to achieve extremely high accuracy, but because of the exponential complexity of the wave function their successful application to extended systems is in most situation unfeasible especially if a correct description of strong correlation is necessary. During my PhD, I have worked with approaches that aim to drastically reduce the computational cost for these sort of calculations while still yielding high quantum chemical accuracy with particular focus on local methods and density-matrix renormalisation group (DMRG) approach. Under Dr. Booth’s supervision at King’s College London I am pursuing the same goal by combining the accuracy of local quantum chemical methods with the successful embedding strategies employed in Green’s function-based methods such the dynamical mean field theory (DMFT). This premise leads to the density matrix embedding theory (DMET) which has been shown to yield highly accurate energies for strongly correlated system for a minimal computational cost.
List of Publications