Related Experiment Video
Updated: Mar 21, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Quasi-Particle Self-Consistent GW for Molecules
F Kaplan1, M E Harding1, C Seiler2
1Institute of Nanotechnology, Karlsruhe Institute of Technology , Campus North, D-76344 Karlsruhe, Germany.
Abstract:
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
Related Concept Videos
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
The Van der Waals Equation
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
Van der Waals Interactions
The Quantum-Mechanical Model of an Atom

