Modeling Nonlocality in Quantum Systems

The widely accepted Non-equilibrium Greens functions (NEGF) method and the Self-Consistent Born Approximation, to include scattering, is employed. Due to the large matrix sizes typically needed when solving Greens functions, an efficient recursive algorithm is typically utilized. However, the current state of the art of this so-called recursive Greens function algorithm only allows the inclusion of local scattering or non-locality within a limited range. Most scattering mechanisms are Coulombic and are therefore non-local. Recently, we have developed an addition to the recursive Greens function algorithm that can handle arbitrary non-locality. Validation and performance will be assessed for nanowires.

The second half of this work discusses the modeling of an active ingredient in a liquid environment. The state of the art is outlined with options for different modeling approaches - mainly the implicit and the explicit solvation model. Extensions of the explicit model to include an open, quantum environment is the main work of the second half. First results for an extension of the commonly used molecular dynamics with thermodynamic integration are also presented.