Direct molecular dynamics, theoretical

Infinite-order sudden approximation (IOSA), electron nuclear dynamics (END), molecular systems, 345-349 Initial relaxation direction (IRD), direct molecular dynamics, theoretical background, 359-361 Inorganic compounds, loop construction, photochemical reactions, 481-482 In-phase states ... 

Minimum energy path (MEP), direct molecular dynamics, theoretical background, 358-361... 

II electronic states, 634-640 theoretical background, 625-626 triatomic molecules, 611-615 pragmatic models, 620-621 Ab initio multiple spawning (AIMS) conical intersection location, 491-492 direct molecular dynamics, 411-414 theoretical background, 360-361 Adiabatic approximation geometric phase theory ... 

Wigner rotation/adiabatic-to-diabatic transformation matrices, 92 Electronic structure theory, electron nuclear dynamics (END) structure and properties, 326-327 theoretical background, 324-325 time-dependent variational principle (TDVP), general nuclear dynamics, 334-337 Electronic wave function, permutational symmetry, 680-682 Electron nuclear dynamics (END) degenerate states chemistry, xii-xiii direct molecular dynamics, structure and properties, 327 molecular systems, 337-351 final-state analysis, 342-349 intramolecular electron transfer,... 

P were fixed, the dynamics are reduced entirely to a many-body relaxation problem. None of the theories mentioned in the NY Times article have considered many-body relaxation either at all or directly. Molecular dynamics simulations starting from some interaction potential as well as Monte Carlo simulations of toy models necessarily have captured the effects of many-body relaxation, but these are computer experiments and not theoretical solution of the problem. 

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