Three-time-scale integration scheme for Ehrenfest dynamics.
Accuracy analyses for (a) midpoint Fock , and (b) modified midpoint TDHF integrators .
Vibration of NaCl computed using the Born-Oppenheimer approach and the Ehrenfest dynamics with different integration time steps ( and ).
Comparison of total-energy conservation for various sets of time steps using the Ehrenfest dynamics.
Adiabatic potential-energy curves of the ground and first excited states of computed using linear-response TDHF.
Dynamics of internal rotation about the double bond with different initial torsional kinetic energies.
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