Journal article
Haptic quantum chemistry.
- 2009-01-09
Published in:
- Journal of computational chemistry. - 2009
English
We present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions. This allows one to screen the profile of potential energy surfaces for the study of reaction mechanisms. For this, we have developed a interface between the user and a virtual laboratory by means of a force-feedback haptic device. Potential energy surfaces of chemical reactions can be explored efficiently by rendering in the haptic device the gradients calculated with first-principles methods. The underlying potential energy surface is accurately fitted on the fly by the interpolating moving least-squares (IMLS) scheme to a grid of quantum chemical electronic energies (and geometric gradients). In addition, we introduce a new IMLS-based method to locate minimum-energy paths between two points on a potential energy surface.
- Language
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- English
- Open access status
- closed
- Identifiers
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- DOI 10.1002/jcc.21201
- PMID 19130501
- Persistent URL
- https://sonar.ch/global/documents/52723
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