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Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
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James Clerk Maxwell (1831–1879) was one of the significant contributors to physics in the nineteenth century. He is probably best known for having combined existing knowledge of the laws of electricity and the laws of magnetism with his insights to form a complete overarching electromagnetic theory, represented by Maxwell's equations. The four basic laws of electricity and magnetism were discovered experimentally through the work of physicists such as Oersted, Coulomb, Gauss, and...
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Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
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A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
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The frequency-domain technique, commonly used in analyzing and designing feedback control systems, is effective for linear, time-invariant systems. However, it falls short when dealing with nonlinear, time-varying, and multiple-input multiple-output systems. The time-domain or state-space approach addresses these limitations by utilizing state variables to construct simultaneous, first-order differential equations, known as state equations, for an nth-order system.
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Transmission lines are essential components of electrical power systems. They are characterized by the distributed nature of resistance (R), inductance (L), and capacitance (C) per unit length. To analyze these lines, differential equations are employed to model the variations in voltage and current along the line.
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Updated: Oct 1, 2025

Thermocapillary Convection Space Experiment on the SJ-10 Recoverable Satellite
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Iterative subspace algorithms for finite-temperature solution of Dyson equation.

Pavel Pokhilko1, Chia-Nan Yeh2, Dominika Zgid1

  • 1Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.

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|March 9, 2022
PubMed
Summary

Accelerating Green's function calculations for molecules and solids is crucial. Commutator residuals significantly improve convergence in Dyson equation solutions, outperforming traditional methods for spectroscopic and thermodynamic properties.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • One-particle Green's functions are vital for calculating molecular and solid properties.
  • Traditional acceleration techniques struggle with Green's function methods due to functional and matrix properties.
  • Correlation effects, chemical potential changes, and particle number fluctuations complicate optimization.

Purpose of the Study:

  • To investigate and develop effective acceleration techniques for the self-consistent solution of the Dyson equation.
  • To address the challenges in applying traditional acceleration methods to Green's function calculations.
  • To enhance the efficiency and convergence of electronic structure calculations.

Main Methods:

  • Direct inversion in the iterative subspace (DIIS)
  • Least-squared commutator in the iterative subspace (LCIIS)
  • Krylov space accelerated inexact Newton method (KAIN)
  • Generalization and comparison of commutator and difference residuals

Main Results:

  • Commutator residuals demonstrate superior convergence compared to difference residuals across various molecular and solid systems (GW and GF2).
  • The choice of residual definition critically impacts iterative procedure convergence.
  • A high-temperature solution with suppressed correlations serves as an effective starting point for low-temperature convergence, especially in bond-breaking scenarios.

Conclusions:

  • Commutator residuals offer a significant advancement for accelerating Dyson equation solutions in Green's function methods.
  • The proposed acceleration techniques improve the reliability and efficiency of calculating spectroscopic and thermodynamic properties.
  • Temperature-based sequential reduction is a viable strategy for tackling challenging convergence problems in electronic structure calculations.