Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Solid state detector field and charge drift simulation in Julia

The source of the votca-csg and xtp packages

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT).

Modular Python Code for Multiconfigurational Non-Equilibrium Green's Function Methodologies

Work in progress

Numerical algorithms to study spectral properties of numerically exact stationary and moving polarobreathers

Custom fork of Allpix Squared with an InteractivePropagation module that adds Coulomb forces and extended PropagationSummary output that summarize the charge carriers mean position, min/max, and rms. This fork is for research purposes and is provided "as is".

KMC simulation for charge transport, triplet diffusion and TTA upconversion in organic molecular semiconductors

Electrostatic Pump (Patent-Free) The term “electrostatic pump” is used in the description of this project. It refers to a device that alters the intensity of an electrostatic field at one point in space, increasing it at another. At this stage, we are considering the field intensity itself,

Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-PDFT).