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Haptic quantum chemistry
Author(s) -
Marti Konrad H.,
Reiher Markus
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21201
Subject(s) - haptic technology , potential energy , quantum chemical , computer science , quantum , quantum chemistry , rendering (computer graphics) , chemical energy , potential of mean force , on the fly , energy profile , potential energy surface , virtual reality , energy (signal processing) , molecular dynamics , nanotechnology , chemistry , simulation , materials science , physics , classical mechanics , computer graphics (images) , computational chemistry , quantum mechanics , human–computer interaction , molecule , organic chemistry , electrode , electrochemistry , operating system
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. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009