© 2026 Aqora Quantum S.A.S.

Terms Privacy Legal Notice

The Journal of Chemical Physics

Mechanisms of local and global molecular quantum gates and their implementation prospects

Ulrike Troppmann, Regina de Vivie‐Riedle

Published Apr 15, 2005• 49 citations

Abstract

We explore how the globality of quantum logic operations is ensured in the context of optimal control theory when qubits are encoded in vibrational eigenstates of different normal modes and specially shaped laser fields act as quantum logic operations. In a two-qubit model system, transition mechanisms for optimized laser fields generating single qubit flips, local NOT and global NOT and controlled-NOT (CNOT) gates are investigated and compared. We evaluate the participation of vibrational eigenstates beyond the qubit basis in the global gate mechanisms and how different features of CNOT and NOT gates relate to the characteristics of the vibrational manifold. When a non-qubit normal mode interacting via anharmonic resonances is introduced, neither the global gate mechanisms nor the optimized laser fields show a significant increase in complexity. Similar features of the global quantum gates in both model systems indicate a generality of the deduced principles. Finally, a primary concept for a realization of global quantum gates in an actual experiment referring to state-of-the-art techniques is presented. The possible reconstruction of optimized laser fields with sequences of simple Gaussian subpulses is demonstrated and some critical parameters are deduced.

DOI: 10.1063/1.1881112

Related papers

The role of anharmonicity and coupling in quantum computing based on vibrational qubits

C. Gollub, Ulrike Troppmann, Regina de Vivie‐Riedle

We analyse the effects of molecular characteristics on the structure of global quantum gates and the complexity of the resulting mechanisms systematically with the goal of rating a molecule's suitability for molecular quantum computing. One decisive property of a molecular vibration is the anharmonicity and in an extension to multimode systems the mode coupling has to be taken into account additionally. In a parametrized two-dimensional model system, we tune these characteristic properties and explore their effects on quantum gates. We find that the interplay of the anharmonicity and the coupling is of prime importance and leads to two basic control mechanisms for all systems. The features of quantum gate laser fields are explained with characteristic transition frequencies, determined by the molecular parameters, and the limits to obtain simple structures are identified.

New Journal of Physics•Apr 7, 2006•58 citations

Molecular quantum computing: Implementation of global quantum gates applying optimal control theory

Regina de Vivie‐Riedle, Carmen M. Tesch

Vibrational modes are selected as qubit basis for a new concept of a molecular quantum computer. Optimal control theory is applied to find the optimized laser fields to realize the quantum gates between these qubits.

International Conference on Ultrafast Phenomena•Jan 1, 2002•0 citations

Anharmonic Properties of the Vibrational Two-Qubit System

Yingying Gu

My thesis focuses on theoretical studies in the molecular quantum computing with vibrational qubits. We studied how the molecular vibrational properties affect the fidelity of the logic gates. Our approach is to encode states of the quantum information register into the vibrational eigenstates of a molecule and use the shaped laser pulse (femtosecond, infrared) to control the vibrational state-to-state transition. By using the Optimal Control Theory to shape a femtosecond laser and numerical propagation of laser-driven vibrational wave packets, we analyzed how the vibrational properties of a two-qubit system affect the accuracy of the quantum gates and how to effectively control the vibrational state-to-state transitions. From these studies, we found the anharmonicities are very important for the control of the vibrational state-to-state transitions and an intricate interplay between the frequencies and anharmonicities in the two-qubit system leads to the occurrence of resonances between different transitions in the vibrational manifold. Such resonances cause "leakage" of population into other vibrational states and hinder the control. From theoretical analysis of resonances, we formulate several criteria for selection of molecule for implementation of the vibrational two-qubit system. These criteria can help experimentalists to choose the best molecules to achieve accurate qubit transformations in the experiment.

•Feb 11, 2015•0 citations

Molecular quantum computing applying optimal control theory: quantum gates and algorithms

Carmen M. Tesch, Regina de Vivie‐Riedle

A molecular approach to quantum computing is demonstrated. The vibrational normal modes of molecules in an ensemble are used to encode qubit systems. In each mode a certain degree of excitation is referred to as |0>, another degree of excitation in the same mode is referred to as |1/spl rarr/. For the realization of quantum gates within and between the qubits, single shaped femtosecond laser pulses in the IR-regime is applied.

European Quantum Electronics Conference (EQEC)•Jan 1, 2003•0 citations

Accuracy of gates in a quantum computer based on vibrational eigenstates

Dmitri Babikov

A model is developed to study the properties of a quantum computer that uses vibrational eigenstates of molecules to implement the quantum information bits and shaped laser pulses to apply the quantum logic gates. Particular emphasis of this study is on understanding how the different factors, such as properties of the molecule and of the pulse, can be used to affect the accuracy of quantum gates in such a system. Optimal control theory and numerical time-propagation of vibrational wave packets are employed to obtain the shaped pulses for the gates NOT and Hadamard transform. The effects of the anharmonicity parameter of the molecule, the target time of the pulse and of the penalty function are investigated. Influence of all these parameters on the accuracy of qubit transformations is observed and explained. It is shown that when all these parameters are carefully chosen the accuracy of quantum gates reaches 99.9%.

The Journal of Chemical Physics•Oct 12, 2004•107 citations

Quantum Computation with Vibrationally Excited Molecules

Carmen M. Tesch, Regina de Vivie‐Riedle

A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated applying optimal control theory. The scaling of the system is favorable; sources for decoherence can be eliminated. A complete set of one- and two-quantum gates is presented for a specific molecule. Detailed analysis regarding experimental realization shows that the structural resolution of today's pulse shapers is easily sufficient for pulse formation.

arXiv:quant-ph/0208025•Physical Review Letters•Sep 20, 2002•309 citations

We explore how the globality of quantum logic operations is ensured in the context of optimal control theory when qubits are encoded in vibrational eigenstates of different normal modes and specially shaped laser fields act as quantum logic operations. In a two-qubit model system, transition mechanisms for optimized laser fields generating single qubit flips, local NOT and global NOT and controlled-NOT (CNOT) gates are investigated and compared. We evaluate the participation of vibrational eigenstates beyond the qubit basis in the global gate mechanisms and how different features of CNOT and NOT gates relate to the characteristics of the vibrational manifold. When a non-qubit normal mode interacting via anharmonic resonances is introduced, neither the global gate mechanisms nor the optimized laser fields show a significant increase in complexity. Similar features of the global quantum gates in both model systems indicate a generality of the deduced principles. Finally, a primary concept for a realization of global quantum gates in an actual experiment referring to state-of-the-art techniques is presented. The possible reconstruction of optimized laser fields with sequences of simple Gaussian subpulses is demonstrated and some critical parameters are deduced.

We analyse the effects of molecular characteristics on the structure of global quantum gates and the complexity of the resulting mechanisms systematically with the goal of rating a molecule's suitability for molecular quantum computing. One decisive property of a molecular vibration is the anharmonicity and in an extension to multimode systems the mode coupling has to be taken into account additionally. In a parametrized two-dimensional model system, we tune these characteristic properties and explore their effects on quantum gates. We find that the interplay of the anharmonicity and the coupling is of prime importance and leads to two basic control mechanisms for all systems. The features of quantum gate laser fields are explained with characteristic transition frequencies, determined by the molecular parameters, and the limits to obtain simple structures are identified.

My thesis focuses on theoretical studies in the molecular quantum computing with vibrational qubits. We studied how the molecular vibrational properties affect the fidelity of the logic gates. Our approach is to encode states of the quantum information register into the vibrational eigenstates of a molecule and use the shaped laser pulse (femtosecond, infrared) to control the vibrational state-to-state transition. By using the Optimal Control Theory to shape a femtosecond laser and numerical propagation of laser-driven vibrational wave packets, we analyzed how the vibrational properties of a two-qubit system affect the accuracy of the quantum gates and how to effectively control the vibrational state-to-state transitions. From these studies, we found the anharmonicities are very important for the control of the vibrational state-to-state transitions and an intricate interplay between the frequencies and anharmonicities in the two-qubit system leads to the occurrence of resonances between different transitions in the vibrational manifold. Such resonances cause "leakage" of population into other vibrational states and hinder the control. From theoretical analysis of resonances, we formulate several criteria for selection of molecule for implementation of the vibrational two-qubit system. These criteria can help experimentalists to choose the best molecules to achieve accurate qubit transformations in the experiment.

A model is developed to study the properties of a quantum computer that uses vibrational eigenstates of molecules to implement the quantum information bits and shaped laser pulses to apply the quantum logic gates. Particular emphasis of this study is on understanding how the different factors, such as properties of the molecule and of the pulse, can be used to affect the accuracy of quantum gates in such a system. Optimal control theory and numerical time-propagation of vibrational wave packets are employed to obtain the shaped pulses for the gates NOT and Hadamard transform. The effects of the anharmonicity parameter of the molecule, the target time of the pulse and of the penalty function are investigated. Influence of all these parameters on the accuracy of qubit transformations is observed and explained. It is shown that when all these parameters are carefully chosen the accuracy of quantum gates reaches 99.9%.

A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated applying optimal control theory. The scaling of the system is favorable; sources for decoherence can be eliminated. A complete set of one- and two-quantum gates is presented for a specific molecule. Detailed analysis regarding experimental realization shows that the structural resolution of today's pulse shapers is easily sufficient for pulse formation.