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Project

Analytical gradients for projection-based quantum embedding

Projection-based quantum embedding is a method that uses a multiscale approach for accounting for the effects of the environment in condensed-phase systems with reduced computational cost. It has recently been shown that this is a suitable technique for calculating excitation, ionization, and electron attachment energies employing different flavors of the EOM-CC theory. In this project, we aim to implement analytical gradients for this method to extend the description of excited, ionized, and electron attached states in condensed phase through the optimization of molecular geometries, and the evaluation of transition properties, and other molecular properties of interest.

Date:15 Mar 2022 →  Today
Keywords:Electronic resonances, Quantum embedding, Analytical gradients, Molecular properties
Disciplines:Quantum chemistry
Project type:PhD project