Related Experiment Video
Updated: Apr 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Response calculations based on an independent particle system with the exact one-particle density matrix:
K J H Giesbertz1, O V Gritsenko1, E J Baerends1
1Section Theoretical Chemistry, VU University, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Abstract:
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the system: the phase of the natural orbitals [K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, Phys. Rev. Lett. 105, 013002 (2010); K. J. H. Giesbertz, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 133, 174119 (2010)]. In this article we will show in detail how the frequency-dependent response equations give the proper static limit (ω → 0), including the perturbation in the chemical potential, which is required in static response theory to ensure the correct number of particles. Additionally we show results for the polarizability for H2 and compare the performance of two different two-electron functionals: the phase-including Löwdin-Shull functional and the density matrix form of the Löwdin-Shull functional.
More Related Videos
Related Concept Videos
Potential Due to a Polarized Object
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...
Susceptibility, Permittivity and Dielectric Constant
Debye–Huckel–Onsager Conductance Equation
Calculations of Electric Potential II
Consider a...
Electric Dipoles and Dipole Moment
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...

