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Article . 2025
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SIAM Journal on Scientific Computing
Article . 2025 . Peer-reviewed
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Article . 2024
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A Gradient Flow Model for Ground State Calculations in Wigner Formalism Based on Density Functional Theory

A gradient flow model for ground state calculations in Wigner formalism based on density functional theory
Authors: Guanghui Hu; Ruo Li; Hongfei Zhan;

A Gradient Flow Model for Ground State Calculations in Wigner Formalism Based on Density Functional Theory

Abstract

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

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Keywords

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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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
Green