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KelbgLIP: Program implementation of the high-temperature Kelbg density matrix for path integral and molecular dynamics simulations with long-range Coulomb interaction.

G. S. DemyanovP. R. Levashov
Published in: Comput. Phys. Commun. (2024)
Keyphrases
  • long range
  • high temperature
  • short range
  • long range interactions
  • conditional random fields
  • long range correlations
  • molecular dynamics simulations
  • database systems
  • neural network
  • prior knowledge