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physics.chem-ph2005★ 4 cited
Simulation of geometric and electronic degrees of freedom using a kink-based path integral formulation: application to molecular systems
Randall W. Hall
A kink-based path integral method, previously applied to atomic systems, is modified and used to study molecular systems. The method allows the simultaneous evolution of atomic and…
physics.chem-ph2002★ 3 cited
Kink-Based Path Integral Calculations of Atoms He-Ne
Randall W. Hall
An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He-Ne. The method uses an adaptive scheme to virtually eliminate the sig…