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qscat 0.1.0.dev0
qscat 0.1.0.dev0

Contents

  • Getting started
  • API reference
    • qscat.core
    • qscat.model
    • qscat.dvr
    • qscat.ecs
    • qscat.linalg
    • qscat.evolution
    • qscat.special
    • qscat.tuning
    • qscat.viz
    • qscat.units and qscat.exceptions
  • Published artifacts
  • Related work

Theory — technical

  • Theory notes
  • Validation harnesses
  • Discretisation
    • FEM-DVR-ECS: finite-element DVR with exterior complex scaling
    • The N-dimensional tensor-product Hamiltonian
    • FEM-DVR-ECS discretisation tuner: design, calibration, and gate
  • Linear algebra and solvers
    • The MUMPS complex-symmetric sparse backend
    • TI energy-sweep symbolic reuse + the dense σ(E) cross-section curve
    • Sparse shift-invert eigensolver
  • The scattering engine
    • qscat.core + qscat.model: the electron–diatomic VE-scattering engine
    • N₂ electron-impact ²Π_g shape resonance: fixed-R pole search
    • N₂ vibrationally-elastic/inelastic cross section: TI resolvent/driven-equation method
    • N₂ vibrationally-elastic/inelastic cross section: exact 2-D driven-equation method
    • NRM vibrational excitation
  • Time-dependent routes
    • N₂ vibrationally-elastic/inelastic cross section: time-dependent (Crank-Nicolson) method
    • N₂ vibrationally-elastic/inelastic cross section: time-dependent (Crank-Nicolson) route to the exact 2-D solution
    • Alternative TD energy extractors: Dirac (delta) and Flux (flow)
    • Time-dependent dissociative attachment (TD-DA): the nuclear-axis extractors
    • The time-dependent nonlocal resonance model
    • Watching the nonlocal kernel run — a walkthrough
  • Dissociation and approximations
    • NO and F₂ exact-2D VE cross sections (the model port)
    • The nonlocal resonance model (NRM)
    • H₂⁺ dissociative recombination (the first ionic model)
  • Resonances and levels
    • BO/LCP resonance levels — quasi-bound vibrational states of the anion
    • Exact (non-Born-Oppenheimer) resonance states of the 2-D model
    • Exact resonance states of H₂⁺, against the Born–Oppenheimer picture
    • Potential factory — fitting model surfaces to target curves
    • Coupled partial waves in the NO shape resonance: does the fixed-l reduction hold?
  • Open directions
    • Angular (θ) extension: coupled partial-wave channels — research direction
    • Potential factory: building model surfaces that match real molecules — options survey
    • Optimization targets (measured)

Theory — molecules

  • N₂ — the benchmark target
  • NO and F₂ — no independent data
  • O₂ — the first fitted target
  • H₂⁺ — the first ionic target
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Python Module Index

q
 
q
- qscat
    qscat.dvr
    qscat.ecs
    qscat.evolution
    qscat.linalg
    qscat.model
    qscat.special
    qscat.tuning
    qscat.viz
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