Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

2008 ◽  
Vol 128 (8) ◽  
pp. 084107 ◽  
Author(s):  
Richard Dawes ◽  
Donald L. Thompson ◽  
Albert F. Wagner ◽  
Michael Minkoff
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
High Dimensions ◽  
Automatic Data ◽  
Data Point ◽  
Energy Surfaces ◽  
Point Placement

Interpolating moving least-squares methods for fitting potential energy surfaces: An application to the H2CN unimolecular reaction

2007 ◽  
Vol 126 (10) ◽  
pp. 104105 ◽  
Author(s):  
Yin Guo ◽  
Lawrence B. Harding ◽  
Albert F. Wagner ◽  
Michael Minkoff ◽  
Donald L. Thompson
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Unimolecular Reaction ◽  
Energy Surfaces

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

2009 ◽  
Vol 130 (14) ◽  
pp. 144107 ◽  
Author(s):  
Richard Dawes ◽  
Alessio Passalacqua ◽  
Albert F. Wagner ◽  
Thomas D. Sewell ◽  
Michael Minkoff ◽  
...  
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Classical Trajectories ◽  
Energy Surfaces

Interpolating moving least-squares methods for fitting potential energy surfaces: Analysis of an application to a six-dimensional system

2004 ◽  
Vol 121 (21) ◽  
pp. 10329-10338 ◽  
Author(s):  
Gia G. Maisuradze ◽  
Akio Kawano ◽  
Donald L. Thompson ◽  
Albert F. Wagner ◽  
Michael Minkoff
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Dimensional System ◽  
Energy Surfaces

Interpolating moving least-squares methods for fitting potential-energy surfaces: Further improvement of efficiency via cutoff strategies

2006 ◽  
Vol 124 (5) ◽  
pp. 054105 ◽  
Author(s):  
Akio Kawano ◽  
Igor V. Tokmakov ◽  
Donald L. Thompson ◽  
Albert F. Wagner ◽  
Michael Minkoff
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Energy Surfaces

Interpolating moving least-squares methods for fitting potential energy surfaces: Applications to classical dynamics calculations

2004 ◽  
Vol 121 (11) ◽  
pp. 5091-5097 ◽  
Author(s):  
Yin Guo ◽  
Akio Kawano ◽  
Donald L. Thompson ◽  
Albert F. Wagner ◽  
Michael Minkoff
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Classical Dynamics ◽  
Energy Surfaces

Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants

2007 ◽  
Vol 127 (21) ◽  
pp. 214106 ◽  
Author(s):  
Yin Guo ◽  
Igor Tokmakov ◽  
Donald L. Thompson ◽  
Albert F. Wagner ◽  
Michael Minkoff
Keyword(s):  
Potential Energy ◽  
Least Squares ◽  
Potential Energy Surfaces ◽  
Moving Least Squares ◽  
Energy Surfaces

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

ChemPhysChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 3204-3213 ◽  
Author(s):  
Moritz P. Haag ◽  
Konrad H. Marti ◽  
Markus Reiher
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
High Dimensions ◽  
Haptic Exploration ◽  
Energy Surfaces
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