On the Hartree-Fock dynamics in wave-matrix picture

TL;DR

This paper introduces a wave-matrix formulation of Hartree-Fock dynamics that is Hamiltonian, extends to infinite systems, and proves global existence and conservation laws for finite systems.

Contribution

It develops a new wave-matrix framework for Hartree-Fock dynamics, enabling extensions to infinite systems and establishing global existence results.

Findings

Existence of global reduced wave-matrix dynamics for finite systems

Energy and charge conservation laws proven

Extension of Hardy's and Sobolev's inequalities to wave-matrix formalism

Abstract

We introduce the Hamiltonian dynamics with the Hartree-Fock energy in new {\it wave-matrix} picture. Roughly speaking, the wave matrix is defined as the square root of the density matrix. The corresponding Hamiltonian equations are equivalent to an operator anticommutation equation. This wave-matrix picture essentially agrees with the density matrix formalism. Its main advantage is that it is Hamiltonian and allows an extension to infinite particle systems like crystals. Our main result is the existence of the global "reduced" wave-matrix dynamics for finite-particle molecular systems, and the energy and charge conservation laws. For the proof we extend known techniques, based on Hardy's and Sobolev's inequalitites, to the wave-matrix picture.