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Multiscale recursion in dense hydrogen plasmas.

S Bagnier1, P Dallot, G Zérah

  • 1Commissariat à l'Energie Atomique, BP 12, 91680 Bruyères-le-Chainsertion marktel, France. bagnier@bruyeres.cea.fr

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
|November 23, 2000
PubMed
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A new multiscale recursion method efficiently calculates electronic density using Green's function in finite temperature density functional theory. This approach avoids k points and reduces computational cost with increasing temperature.

Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • Density functional theory (DFT) is a cornerstone for electronic structure calculations.
  • Finite temperature DFT is crucial for understanding materials under non-ambient conditions.
  • Traditional methods often rely on k-point sampling, which can be computationally intensive.

Purpose of the Study:

  • To introduce and evaluate a novel multiscale recursion method for electronic density calculation.
  • To implement the method within the finite temperature density functional theory framework.
  • To assess the method's performance in real space without k-point reliance.

Main Methods:

  • Utilizes Green's function formalism for electronic density determination.

Related Experiment Videos

  • Employs a real-space approach, bypassing the need for k-point grids.
  • Leverages the scaling properties of recursion for multiscale calculations.
  • Distributes computations across real-space grids with varying spacings.

    • Main Results:

    • Successfully calculates electronic density, providing a satisfactory description of the first Brillouin zone.
    • Demonstrates a decrease in computational workload as temperature increases.
    • Shows a linear increase in computational workload with system size.
    • Confirms efficient parallelization capabilities on large processor numbers.

    Conclusions:

    • The multiscale recursion method offers an efficient alternative for electronic density calculations in finite temperature DFT.
    • The approach is particularly advantageous for systems where temperature effects are significant.
    • The method's scalability and parallelizability make it suitable for large-scale simulations.