The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
Abstract
The reaction path is a key concept in the theoretical description of a chemical reaction. The intrinsic reaction coordinate is defined as the steepest descent path in mass-weighted Cartesian coordinates that connects the transition state to reactants and products on the potential energy surface. Recently, a new Hessian based predictor-corrector reaction path following algorithm was presented that is comparable to a fourth-order algorithm developed earlier. Although the method is very accurate, it is costly because second derivatives of the energy are required at each step. In this work, the efficiency of the method is greatly enhanced by employing Hessian updating. Three different updating schemes have been tested: Murtagh and Sargent, Powell-symmetric Broyden, and Bofill. Bofill's update performs the best and yields excellent speed-up.
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Hratchian, H. P., & Schlegel, H. B. (2005) · Theory and Applications of Computational Chemistry · doi:10.1016/b978-044451719-7/50053-6 · Cited by 360
Self-citationBrovarets, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2012.755795 · Cited by 148
Altarawneh, M., Almatarneh, M. H., & Dlugogorski, B. Z. (2022) · Chemosphere · doi:10.1016/j.chemosphere.2021.131685 · Cited by 124
Brovarets’, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2013.822829 · Cited by 96
Modelling proton tunnelling in the adenine–thymine base pair
Godbeer, A. D., Al-Khalili, J. S., & Stevenson, P. D. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00472a · Cited by 78
Metadata
- Authors
- Hratchian, H. P., & Schlegel, H. B.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-10-21
- Volume
- 1
- Issue
- 1
- Pages
- 61-69
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W1973820731
- Cited by
- 985
- References
- 46
- FWCI
- 0.61
- Type
- journal article
- Language
- en
- Open access
- closed
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