Improving the accuracy of interpolated potential energy surfaces by using an analytical zeroth-order potential function

Journal of Chemical Physics

Volumn 120, Issue 14, 2004, Pages 6414-6422

  Kawano, Akio ^a   Guo, Yin ^a   Thompson, Donald L ^a   Wagner, Albert F ^b   Minkoff, Michael ^b  

^a OKLAHOMA STATE UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE THEORY; INTERPOLATING MOVING LEAST-SQUARES (IMLS) METHOD; POTENTIAL ENERGY SURFACE (PES); ZEROTH-ORDER POTENTIAL FUNCTION;

COMPUTER SIMULATION; HYDROGEN PEROXIDE; POTENTIAL ENERGY; QUANTUM THEORY; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 2342455212     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1667458     Document Type: Article

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