scholarly journals Improved DDA Method Based on Explicitly Solving Contact Constraints

2016 ◽  
Vol 2016 ◽  
pp. 1-13 ◽  
Author(s):  
Jian Zhao ◽  
Ming Xiao ◽  
Juntao Chen ◽  
Dongdong Li
Keyword(s):  
Potential Energy ◽  
High Precision ◽  
Energy Function ◽  
Lagrange Interpolation ◽  
Potential Energy Function ◽  
Step Function ◽  
Variable Metric ◽  
Numerical Examples ◽  
Variable Metric Method ◽  
Dda Method

This paper proposes an improved DDA method based on explicitly solving contact constraints. The potential energy function generated by contacting, which contains only displacement variables as an unknown, is deduced based on the approximated step function and Lagrange interpolation, and the displacement variables and contact constraints are obtained via the variable metric method by analyzing the potential energy extremum. There is no need to conduct the open-close iteration during the process of calculation. The improved DDA method based on explicitly solving contact constraints has high precision and a more stable and more robust computational convergence. The accuracy and iterative stability of the improved DDA method are verified using two numerical examples.

A Novel High Precision Analytic Potential Function for Diatomic Molecules

2015 ◽  
Vol 645-646 ◽  
pp. 313-318 ◽  
Author(s):  
Chang Feng Yu
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
High Precision ◽  
Ground State ◽  
Energy Function ◽  
Vibrational Energy ◽  
Diatomic Molecules ◽  
Potential Energy Function ◽  
Molecular Ion ◽  
Analytical Potential

A new analytical potential energy functions is presented, the potential energy function is examined by 13 examples of different diatomic molecules or ions——homonuclear ground-state for neutral diatomic molecules, heternuclear ground-state for charged diatomic molecular ion, heternuclear excitation-state neutral diatomic molecules ,heternuclear excited-state for charged diatomic molecular ion, homonuclear excited-state for neutral diatomic molecule , homonuclear excited-state for charged diatomic moleculeetc.. as a consequence, the theoretical values of the vibrational energy level of molecules calculated by the potential energy function are in high-precision consistent with RKR data (Rydberg-Klein-Rees) or experimental data.

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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