Interatomic Forces from the Recursion Method with Gaussian Pseudopotentials
Many properties of materials can be understood from the fundamental viewpoint of their electronic structure which in turn can be determined by the solution of independent particle equations in many cases. Interatomic forces result from the ground state electronic structure and are thus obtainable from density functional theory1 whose applications are well established. The success of this theory in predicting the structure and elastic properties of metals suggest that it is also capable of describing the complicated motion of atoms during plastic deformation and fracture processes for which there is no fundamental understanding at present.
KeywordsOrthogonal Polynomial Sparse Representation Recursion Method Interatomic Force Kinetic Energy Operator
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