Deformed Explicitly Correlated Gaussians

Abstract

Strong coupling of cavity electromagnetic modes and molecules has emerged as an area of intense theoretical and experimental interest. Such systems are of particular interest due to their ability to modify the physical and chemical properties of materials. In this work, I use a stochastic variational method (SVM) to construct optimized light-matter coupled wave function. By using SVMs to select the best basis states, we are able to achieve highly accurate energies and wave functions. In this work, I will be solving for the Pauli-Fierz (PF) nonrelativistic QED Hamiltonian. In this work I will introduce a new basis type Deformed Explicitly Correlated Gaussians (DECGs). DECGs are a modified form of explicitly correlated Gaussians (ECGs) where the basis is chosen such that the dipole self-interaction term can be eliminated. These calculations will be compared to those performed with traditional ECGs, demonstrating their superiority in cases where a non-spherical potential exists, such as the dipole self-interaction term.