Revealing electronic open quantum systems with subsystem TDDFT.

Open quantum systems (OQSs) are perhaps the most realistic systems one can approach through simulations. In recent years, describing OQSs with Density Functional Theory (DFT) has been a prominent avenue of research with most approaches based on a density matrix partitioning in conjunction with an ad-hoc description of system-bath interactions. We propose a different theoretical approach to OQSs based on partitioning of the electron density.

Subsystem real-time time dependent density functional theory.

We present the extension of Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE is a DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them.

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions.

Subsystem density-functional theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role.

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions.

FOHI-D: an iterative Hirshfeld procedure including atomic dipoles.

In this work, a new partitioning method based on the FOHI method (fractional occupation Hirshfeld-I method) will be discussed. The new FOHI-D method uses an iterative scheme in which both the atomic charge and atomic dipole are calculated self-consistently. In order to induce the dipole moment on the atom, an electric field is applied during the atomic SCF calculations.