Local correlation methods for infinite systems

Abstract

Quantum Chemistry constitutes an extensive framework for accurately simulating the electronic wavefunction of atoms and molecules. The same framework may in principle be applied to the domain of periodic structures such as crystals, but is in practice severely limited by the infinite nature of these structures in conjunction with the computational complexity of quantum chemical methods. In his thesis, the candidate utilizes a mathematical structure known as bi-infinite block-Toeplitz matrices in order to smoothly transition between the molecular and periodic realm. Furthermore, he extends the divide-expand-consolidate methods originally devised for molecules to the periodic case, and demonstrates that this procedure can reduce the computational scaling of the simulation while retaining systematic control over the error.