Abstract
Optimal control theory is applied to obtain infrared laser pulses for the selective vibrational excitation of a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obtain the potential energy and dipole moment surfaces of the active site model. The Conjugate gradient method is employed to optimize the cost functional and to obtain the optimized laser pulses. Optimized laser fields are found which give virtually 100% excitation probability to preselected vibrational levels.
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Keywords
- Conjugate Gradient Method
- Vibrational State
- Electronic Structure Calculation
- Vibrational Excitation
- Quantum Control
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Singh, H., Sharma, S., Kumar, P., Harvey, J.N., Balint-Kurti, G.G. (2008). Design of Optimal Laser Fields to Control Vibrational Excitations in Carboxy-myoglobin. In: Bubak, M., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2008. ICCS 2008. Lecture Notes in Computer Science, vol 5102. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69387-1_43
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DOI: https://doi.org/10.1007/978-3-540-69387-1_43
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