v0.6.0

What's new in v0.6.0

New features

Förster theory (#78)

• absorption_spectrum and emission_spectrum — vibronic lineshapes from Franck-Condon factors with Gaussian broadening, temperature-weighted
• spectral_overlap — overlap integral between donor emission and acceptor absorption
• forster_rate(J, donor, acceptor) — Förster EET rate scaling as J²
• forster_rate_matrix(aggCore) — pairwise rate matrix for all molecules in an aggregate

Modified Redfield theory (#79)

• exciton_basis — transform site-basis Hamiltonian to exciton basis
• modified_redfield_rates — population transfer rates using full non-perturbative lineshape treatment
• modified_redfield_dynamics — time evolution of populations under modified Redfield

Spectral density (#79)

• SpectralDensity, spectral_density — bath spectral density from discrete LHO modes
• reorganization_energy — λ from J(ω)
• lineshape_function, lineshape_derivative, lineshape_second_derivative — g(t) and derivatives

Transition dipole moments (#80)

• TransitionDipole — store 3D position (Å) and dipole vector (Debye)
• dipole_dipole_coupling — point-dipole J from geometry and orientation
• coupling_from_dipoles — full coupling matrix for an aggregate
• AggregateCore(molecules, dipoles) constructor convenience overload

Corrected memory kernel (#88, #89, #90)

• analytic_correlation_nn, analytic_correlation_nn_high_T — closed-form bath correlation functions
• zeroth_order_memory_kernel_cf, zeroth_order_memory_kernel_high_T — M⁰ from correlation functions
• first_order_memory_kernel_cf, first_order_memory_kernel_high_T — M¹ with non-equilibrium bath correction
• corrected_rates_cf, corrected_qme_rdm — iterative RDM solver with corrected kernel
• site_to_exciton_kernel — transform memory kernel to exciton basis

Bug fixes

• #86 — Fix missing ρ factor in default iterative QME bath correction (W_abcd_1_bath_core). The ad(rho_t2, W_bath_t2, ...) result was erroneously overwritten with bare W_bath_t2, dropping the ρ_{cd}(t₂) weighting.
• #87 — Fix docstring labels M_2, M_3, M_4 in memory_kernel.jl (all previously said M_1); remove unused type parameters U, V from QME_sS_exact.

Internal

• src/ reorganized into subdirectories: base/, aggregate/, evolution/, spectroscopy/, utils/
• 5 new test files covering all new features (443 new tests)
• Tutorials: simulation method comparison notebook added

Resolved issues

#78, #79, #80, #86, #87, #88, #89, #90