Partition Density Functional Theory

TL;DR

Partition density functional theory provides a precise method to compute molecular properties by combining Kohn-Sham calculations on fragments with a global partition potential.

Contribution

This paper introduces the formally exact framework of partition density functional theory for molecular property calculations.

Findings

Demonstrates the method with an example

Discusses implications of the approach

Highlights the exactness of the procedure

Abstract

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.