Bayesian approach to electron correlation in density functional theory

TL;DR

This paper introduces a Bayesian method to incorporate electron correlation into density functional theory, revealing a quantum vector potential that influences electronic transitions and enhances transition probabilities.

Contribution

It presents a novel Bayesian approach that adds a quantum vector potential to the DFT Schrödinger equation, providing new insights into electron correlation effects.

Findings

Electron correlation induces a quantum vector potential in DFT.

The vector potential acts like a magnetic field affecting electron behavior.

Correlation increases electronic transition probabilities.

Abstract

In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT Schrodinger equation due to electron correlation, apart from the correlation energy term. Mathematically, the effect of this vector potential is equivalent to a magnetic field that corresponds in particular to a conservative irrotational one if it is considered in connection with the correlation potential. An analysis of the effect of the correlation momentum on the electronic transitions suggested that the electron correlation increases the transition probability.