Quantum-Based Analytic Interatomic Forces and Materials Simulation

Quantum-Based Analytic Interatomic Forces and Materials Simulation 

Donald W. Brenner, Olga A. Shenderova, and Denis A. Areshkin 

Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 

Analytic potential energy functions are mathematical expressions that give the potential energy of a system of atoms as a function of relative atomic positions. Interatomic forces, which govern the motion of atoms in a typical dynamic simulation, are obtained by taking derivatives of the potential energy function with respect to nuclear coordinates. 

Reviews in Computational Chemistry, Volume 12 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1998 

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Brenner D W, O A Shendreova and D A Areshkin 1998. Quantum-Based Analytic Interatomic Force and Materials Simulation. In Lipkowitz K B and D B Boyd (Editors). Reviews in Computationc Chemistry Volume 12. New York, VCH Publishers, pp. 207-239. 

Quantum-Based Analytic Interatomic Forces and Materials Simulation. Henry A. Kurtz and Douglas S. Dudis, Quantum M(x lianical Methods for Predicting Nonlinear Optical Properties. 

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