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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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摘要

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, Pi, and Hadamard. For all of them simply structured pulses with low pulse energies around 1 mu J 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. (c) 2005 American Institute of Physics.
机译：量子计算系统的概念是基于以多原子分子振动法向模式编码的量子位。量子门由成形的飞秒激光脉冲实现。我们对新的五羰基锰溴化锰[MnBr（CO）（5）]采纳了这一概念，并证明将其与理论和实验相联系是在中红外（IR）频率范围内的有希望的候选者。作为从头算的直接参考，我们通过实验评估了中红外区MnBr（CO）（5）的吸收带以及相关的跃迁偶极矩。利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子矢量面。确定表示量子位系统的振动本征态。通过多目标最优控制理论对激光脉冲进行优化，以形成一组全局量子门：NOT，CNOT，Pi和Hadamard。对于所有这些，都可以获得具有大约1μJ的低脉冲能量的简单结构化脉冲。以CNOT门为例，我们研究了基于掩模函数在频率范围内对脉冲整形以及分解为一系列子脉冲的可能性，从而转移到实验整形。 （c）2005年美国物理研究所。

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