
arXiv: 2409.10851
In this paper, a gradient flow model is proposed for conducting ground state calculations in Wigner formalism of many-body system in the framework of density functional theory. More specifically, an energy functional for the ground state in Wigner formalism is proposed to provide a new perspective for ground state calculations of the Wigner function. Employing density functional theory, a gradient flow model is designed based on the energy functional to obtain the ground state Wigner function representing the whole many-body system. Subsequently, an efficient algorithm is developed using the operator splitting method and the Fourier spectral collocation method, whose numerical complexity of single iteration is $O(n_{\rm DoF}\log n_{\rm DoF})$. Numerical experiments demonstrate the anticipated accuracy, encompassing the one-dimensional system with up to $2^{21}$ particles and the three-dimensional system with defect, showcasing the potential of our approach to large-scale simulations and computations of systems with defect.
20 pages, 6 figures
Numerical methods for eigenvalue problems for boundary value problems involving PDEs, NLS equations (nonlinear Schrödinger equations), FOS: Physical sciences, Parallel numerical computation, Phase-space methods including Wigner distributions, etc. applied to problems in quantum mechanics, Mathematical Physics (math-ph), gradient flow model, Computational Physics (physics.comp-ph), 65M70, 70G60, 81S30, Many-body theory; quantum Hall effect, Wigner function, ground state, Physics - Computational Physics, Numerical methods for discrete and fast Fourier transforms, density functional theory, Mathematical Physics, Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs, Computational density functional analysis in statistical mechanics
Numerical methods for eigenvalue problems for boundary value problems involving PDEs, NLS equations (nonlinear Schrödinger equations), FOS: Physical sciences, Parallel numerical computation, Phase-space methods including Wigner distributions, etc. applied to problems in quantum mechanics, Mathematical Physics (math-ph), gradient flow model, Computational Physics (physics.comp-ph), 65M70, 70G60, 81S30, Many-body theory; quantum Hall effect, Wigner function, ground state, Physics - Computational Physics, Numerical methods for discrete and fast Fourier transforms, density functional theory, Mathematical Physics, Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs, Computational density functional analysis in statistical mechanics
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