Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations

DOI10.1007/S00205-010-0308-8zbMATH Open1229.35221arXiv0903.3647OpenAlexW2148594100MaRDI QIDQ717174FDOQ717174

Authors: C. Bardos, I. Catto, Saber Trabelsi, N. J. Mauser 

Publication date: 27 September 2011

Published in: Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Abstract: In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction by a (time-dependent) linear combination of (time-dependent) Slater determinants. The equations of motion express as a system of ordinary differential equations for the expansion coefficients coupled to nonlinear Schrodinger-type equations for mono-electronic wavefunctions. The invertibility of the one-body density matrix (full-rank hypothesis) plays a crucial role in the analysis. Under the full-rank assumption a fiber bundle structure shows up and produces unitary equivalence between convenient representations of the equations. We discuss and establish existence and uniqueness of maximal solutions to the Cauchy problem in the energy space as long as the density matrix is not singular. A sufficient condition in terms of the energy of the initial data ensuring the global-in-time invertibility is provided (first result in this direction). Regularizing the density matrix breaks down energy conservation, however a global well-posedness for this system in L^2 is obtained with Strichartz estimates. Eventually solutions to this regularized system are shown to converge to the original one on the time interval when the density matrix is invertible.

Full work available at URL: https://arxiv.org/abs/0903.3647

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zbMATH Keywords

standing waveStrichartz estimateCoulomb potentialHartree-Fock equationSchrödinger equation

Mathematics Subject Classification ID

Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) PDEs in connection with quantum mechanics (35Q40) Time-dependent Schrödinger equations and Dirac equations (35Q41) NLS equations (nonlinear Schrödinger equations) (35Q55) Abstract manifolds and fiber bundles (category-theoretic aspects) (18F15)

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Cited In (28)

• Solutions of the multiconfiguration Dirac-Fock equations
• A theoretical investigation of time-dependent Kohn-Sham equations
• Approximation of the time-dependent electronic Schrödinger equation by MCTDHF
• Existence of dynamical low-rank approximations to parabolic problems
• Low-rank tensor methods for partial differential equations
• Global-in-time existence of solutions to the multiconfiguration time-dependent Hartree-Fock equations: a sufficient condition
• Regularity of the multi-configuration time-dependent Hartree approximation in quantum molecular dynamics
• Error analysis of the dynamically orthogonal approximation of time dependent random PDEs
• ON THE TIME-DEPENDENT HARTREE–FOCK EQUATIONS COUPLED WITH A CLASSICAL NUCLEAR DYNAMICS
• MULTICONFIGURATION HARTREE–FOCK THEORY FOR PSEUDORELATIVISTIC SYSTEMS: THE TIME-DEPENDENT CASE
• \(L^{2}\) analysis of the multi-configuration time-dependent Hartree-Fock equations
• Local exchange potentials for electronic structure calculations
• Title not available (Why is that?)
• Symplectic dynamical low rank approximation of wave equations with random parameters
• Existence of dynamical low rank approximations for random semi-linear evolutionary equations on the maximal interval
• An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
• The variational splitting method for the multi-configuration time-dependent Hartree-Fock equations for atoms
• Solutions of the multiconfiguration time-dependent Hartree-Fock equations with Coulomb interactions
• On the Dirac-Frenkel variational principle on tensor Banach spaces
• Efficient computation of the MCTDHF approximation to the time-dependent Schrödinger equation
• On the Hartree-Fock dynamics in wave-matrix picture
• Title not available (Why is that?)
• Dual dynamically orthogonal approximation of incompressible Navier Stokes equations with random boundary conditions
• One particle equations for many particle quantum systems: the MCTHDF method
• Existence and regularity of the solution of a time dependent Hartree-Fock equation coupled with a classical nuclear dynamics
• A mathematical formulation of the random phase approximation for crystals
• Well-posedness of a higher-order Schrödinger-Poisson-Slater system
• Variational-splitting time integration of the multi-configuration time-dependent Hartree-Fock equations in electron dynamics

Uses Software

• MCTDH

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