On the Hartree-Fock dynamics in wave-matrix picture

DOI10.4310/DPDE.2015.V12.N2.A4zbMATH Open1330.35361arXiv1407.5208MaRDI QIDQ500073FDOQ500073

Publication date: 8 October 2015

Published in: Dynamics of Partial Differential Equations (Search for Journal in Brave)

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.

Full work available at URL: https://arxiv.org/abs/1407.5208

zbMATH Keywords

energy global solution Hardy inequality a priori estimate commutator density matrix local solution Sobolev inequality trace charge Hilbert-Schmidt operator anticommutator Hamilton equation Hartree-Fock equations reduced Hartree-Fock equations wave matrix

Mathematics Subject Classification ID

Scattering theory, inverse scattering involving ordinary differential operators (34L25) PDEs in connection with quantum mechanics (35Q40) Time-dependent Schrödinger equations and Dirac equations (35Q41) (2)-body potential quantum scattering theory (81U05) Scattering theory of linear operators (47A40) Second-order hyperbolic equations (35L10)

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