Reciprocity theorems and pseudoelectric fields for ab initio force calculations

C. Wei, Steven P. Lewis, E. J. Mele, Andrew M. Rappe
1997 Physical Review B (Condensed Matter)  
We present a method for constructing a pseudoelectric field at each point in space, which gives the force on a classical ion due to its local or nonlocal pseudopotential interaction with a quantum electronic system. Our derivation extends a classical reciprocity theorem used by Hellmann and Feynman for purely Coulombic interactions to a family of generalized electron-ion potentials, which are useful for efficient electronic structure studies. The method is computationally efficient and it
more » ... icient and it should be particularly useful for structural relaxation and molecular dynamics studies of complex systems.
doi:10.1103/physrevb.55.15356 fatcat:zl776vwutrdbnfgwuwfrbhjxue