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首页> 外文期刊>The Journal of Chemical Physics >Manganese pentacarbonyl bromide as candidate for a molecular qubit system operated in the infrared regime
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Manganese pentacarbonyl bromide as candidate for a molecular qubit system operated in the infrared regime

机译：五羰基锰溴化物作为在红外条件下运行的分子量子位系统的候选物

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Our concept for a quantum computational system is based on qubits encoded in vibrational normal modes of polyatomic molecules.The quantum gates are implemented by shaped femtosecond laser pulses.We adopt this concept to the new species manganese pentacarbonyl bromide [MnBr(CO)_5] and show that it is a promising candidate in the mid-infrared (IR) frequency range to connect theory and experiment.As direct reference for the ab initio calculations we evaluated experimentally the absorption bands of MnBr(CO)_5 in the mid-IR as well as the related transition dipole moments.The two-dimensional potential-energy surface spanned by the two strongest IR active modes and the dipole vector surfaces are calculated with density-functional theory.The vibrational eigenstates representing the qubit system are determined.Laser pulses are optimized by multitarget optimal control theory to form a set of global quantum gates: NOT,CNOT,II,and Hadamard.For all of them simply structured pulses with low pulse energies around 1 muJ could be obtained.Exemplarily for the CNOT gate we investigated the possible transfer to experimental shaping,based on the mask function for pulse shaping in the frequency regime as well as decomposition into a train of subpulses.
机译：我们的量子计算系统概念是基于以多原子分子振动法向模式编码的量子位。量子门是由飞秒激光脉冲成形的。我们将此概念应用于五羰基锰锰新化合物[MnBr（CO）_5]和表明它是在理论和实验之间建立联系的有希望的候选者。作为从头算的直接参考，我们还通过实验评估了MnBr（CO）_5在中红外的吸收带用密度泛函理论计算了两个最强的红外激活模式所跨越的二维势能面和偶极矢量面，确定了代表量子位系统的振动本征态，优化了激光脉冲通过多目标最优控制理论形成一组全局量子门：NOT，CNOT，II和Hadamard。例如，对于CNOT门，我们基于在频率范围内对脉冲整形的掩码函数以及分解为一系列子脉冲，研究了可能转移到实验整形的方法。

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