Time-Dependent Density Functional Theory (TDDFT) L1-297

Computational ChemistryExcitation spectra and dynamicsδ=5 · challengingL_DAG = 3.6📋 Stub — not mineable

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Unclaimed Principle — open for contribution

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Forward model E

i \cdot d p h i_{i} / d t = H_{K} S (t) p h i_{i}; C a s i d a : (A B; - B \cdot - A \cdot) \cdot (X; Y) = o m e g a \cdot (X; Y)

TDDFT: electron density evolves under time-dependent Kohn-Sham; Runge-Gross theorem; linear-response for excitations gives Casida equation.

L-DAG

E.tddft_kernel -> E.eigensolve -> O.excitations

E.tddft_kernelE.eigensolveO.excitations

Well-posedness W

Existence:: true
Uniqueness:: true
Stability:: conditional
κ:: 700

Adiabatic approximation breaks down for double excitations and charge-transfer states.

Solvability C

Solver class:: NWChem-TDDFT, Turbomole-TDDFT, Q-Chem; Davidson eigensolver
Convergence rate q:: 2
Complexity:: principle-dependent

Specs (0)

No L2 specs registered yet for this principle.