Topological methods for searching barriers and reaction paths

We present a family of algorithms for the fast determination of reaction paths and barriers in phase space and the computation of the corresponding rates. The method requires the reaction times be large compared to the microscopic time, irrespective of the origin - energetic, entropic, cooperative - of the timescale separation. It lends itself to temperature cycling as in simulated annealing and to activation-relaxation routines. The dynamics is ultimately based on supersymmetry methods used years ago to derive Morse theory. Thus, the formalism automatically incorporates all relevant topological information.

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- Nature 394 758

- Phys.Rev. 57 2419

- J.Chem.Phys. 108 1964

- Ann.Rev.Phys.Chem. 53 291

- Phys.Rev. 66 052301

Electronic Structures of Polyatomic Molecules and Valence. Magnetism of B H-26

Robert S. Mulliken
(
- Chicago U.
)

- Phys.Rev. 43 (1933) 765-765
•
DOI:
- 10.1103/PhysRev.43.765

- Prog.Part.Nucl.Phys. 44 63

- J.Math.Phys. 39 1517

- Commun.Math.Phys. 228 219

Supersymmetry and Morse theory

Edward Witten
(
- Princeton U.
)

- J.Diff.Geom. 17 (1982) 4, 661-692