Quantum mechanical ab-initio simulation of the electron screening effect in metal deuteride crystals

TL;DR

This paper presents an ab-initio quantum simulation of electron screening effects in metal deuteride crystals, aiming to explain enhanced reaction rates observed experimentally in metallic environments.

Contribution

It introduces a novel ab-initio Hartree-Fock simulation approach to model electron screening in metal lattices, addressing limitations of previous analytical models.

Findings

Electrons migrate from metal to deuterium atoms

Simulation shows increased electron density around deuterons

Further computational resources needed for more detailed modeling

Abstract

In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab-initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.