TY - JOUR

T1 - Optimal control theory for quantum-classical systems

T2 - Ehrenfest molecular dynamics based on time-dependent density-functional theory

AU - Castro, A.

AU - Gross, E. K.U.

PY - 2014/1/17

Y1 - 2014/1/17

N2 - We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated manyelectron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H+ 2 molecule in the presence of a laser field.

AB - We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general formulation, that needs the fully correlated manyelectron wavefunction, can be simplified by making use of time-dependent density-functional theory. In this case, the optimal control equations require some modifications that we will provide. The abstract general formulation is complemented with the simple example of the H+ 2 molecule in the presence of a laser field.

UR - http://www.scopus.com/inward/record.url?scp=84891349336&partnerID=8YFLogxK

U2 - 10.1088/1751-8113/47/2/025204

DO - 10.1088/1751-8113/47/2/025204

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AN - SCOPUS:84891349336

SN - 1751-8113

VL - 47

JO - Journal of Physics A: Mathematical and Theoretical

JF - Journal of Physics A: Mathematical and Theoretical

IS - 2

M1 - 025204

ER -