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The Journal of Chemical Physics

Vibrational computing: Simulation of a full adder by optimal control

L. Bomble, David Lauvergnat, F. Remacle, Michèle Desouter-Lecomte

Published Feb 14, 2008• 38 citations
Publisher

Abstract

Within the context of vibrational molecular quantum computing, we investigate the implementation of a full addition of two binary digits and a carry that provides the sum and the carry out. Four qubits are necessary and they are encoded into four different normal vibrational modes of a molecule. We choose the bromoacetyl chloride molecule because it possesses four bright infrared active modes. The ground and first excited states of each mode form the one-qubit computational basis set. Two approaches are proposed for the realization of the full addition. In the first one, we optimize a pulse that implements directly the entire addition by a single unitary transformation. In the second one, we decompose the full addition in elementary quantum gates, following a scheme proposed by Vedral et al. [Phys. Rev. A 54, 147 (1996)]. Four elementary quantum gates are necessary, two two-qubit CNOT gates (controlled NOT) and two three-qubit TOFFOLI gates (controlled-controlled NOT). All the logic operations consist in one-qubit flip. The logic implementation is therefore quasiclassical and the readout is based on a population analysis of the vibrational modes that does not take the phases into account. The fields are optimized by the multitarget extension of the optimal control theory involving all the transformations among the 2(4) qubit states. A single cycle of addition without considering the preparation or the measure or copy of the result can be carried out in a very competitive time, on a picosecond time scale.

DOI
10.1063/1.2806800

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For practical realization of quantum information processing we need a quantum system that provides reliable preparation of the initial state, high-fidelity quantum gate operations, error tolerance, readout of the result of quantum computation and scalability of the system to increase the number of qubits. In this dissertation we show how these requirements can be addressed for molecular quantum computer. For computational study of quantum information processing with molecules we employ thiophosgene (SCCl2) molecule that has been used as a test system for quantum control experiments [Mol. Phys. 105, 1999 (2007)]. We investigate the gateway scheme of control in which transitions between the vibrational states that encode qubits are only allowed through the intermediate “gateway” state in the B electronic state. This scheme of control provides reliable preparation of the initial qubit state and allows using UV/vis laser pulses. We demonstrate that high-fidelity quantum gates are possible to achieve in molecular quantum computer. The optimal control theory is employed to obtain a shape of laser pulse that performs CNOT gate with ~0.9999 fidelity. Analysis of frequency profile of the optimal pulse shows that preparation of the high-fidelity computational pulse requires only 64 frequency channels. Error tolerance of the computational pulse is studied by modifying amplitudes and phases of frequency components. It is shown that gate fidelity remains high after small modifications are introduced to the optimal pulse. The scheme of readout of quantum information using quantum beat spectroscopy is proposed. The quantum beat signal is obtained from excitation of the final superposition of the qubit states to a readout state in the B electronic state with a time-delayed pulse. We find that fitting the quantum beat signal with a standard fitting expression produces a phase error and propose a new accurate expression that includes phase correction term. The system of two atomic ions trapped in a double-well potential is also studied as a first step towards scalable quantum computation with trapped molecular ions. The rigorous computational treatment of the system provides explanation of the vibrational energy transfer between the ions in terms of wave packet dynamics in the accurate asymmetric potential.

•Jan 1, 2015•0 citations
Within the context of vibrational molecular quantum computing, we investigate the implementation of a full addition of two binary digits and a carry that provides the sum and the carry out. Four qubits are necessary and they are encoded into four different normal vibrational modes of a molecule. We choose the bromoacetyl chloride molecule because it possesses four bright infrared active modes. The ground and first excited states of each mode form the one-qubit computational basis set. Two approaches are proposed for the realization of the full addition. In the first one, we optimize a pulse that implements directly the entire addition by a single unitary transformation. In the second one, we decompose the full addition in elementary quantum gates, following a scheme proposed by Vedral et al. [Phys. Rev. A 54, 147 (1996)]. Four elementary quantum gates are necessary, two two-qubit CNOT gates (controlled NOT) and two three-qubit TOFFOLI gates (controlled-controlled NOT). All the logic operations consist in one-qubit flip. The logic implementation is therefore quasiclassical and the readout is based on a population analysis of the vibrational modes that does not take the phases into account. The fields are optimized by the multitarget extension of the optimal control theory involving all the transformations among the 2(4) qubit states. A single cycle of addition without considering the preparation or the measure or copy of the result can be carried out in a very competitive time, on a picosecond time scale.
The implementation of a quantum-controlled full adder-subtractor of two binary digits and of a "carry in" or a "borrow in" is simulated by encoding four qubits in the vibrational eigenstates of a tetra-atomic molecule (trans-HONO). The laser field of the gate is computed using optimal control theory by treating dynamics in full dimensionality. A controlled qubit enforces the addition or the subtraction. The global unitary transformation that connects the inputs to the outputs is driven by a single laser pulse. This decreases the duration of the operation and allows for a better use of the optical resources and for an improvement of the fidelity (>97%). Initialization and reading out are discussed. The timescale of the sequence initialization, gate and read out is<100 ps.
A controlled full addition or subtraction can be realized by a unitary transformation on a register of four qubits. The fourth qubit is then used as a control qubit to enforce the addition or the subtraction of two binary digits and a carry or a borrow. The transformation can be decomposed into six elementary gates. The network differs from the adder network of four elementary gates by including two new controlled-NOT gates. The scheme is general and its implementation using vibrational computing has the advantage that the single global transformation that connects the inputs to the outputs can be driven in one step by a single laser shot. This decreases the time of operation and allows for a better use of the optical resources and for an improvement of the fidelity. The laser pulses are optimized by optimal control theory.
The phase of quantum gates is one key issue for the implementation of quantum algorithms. In this paper we first investigate the phase evolution of global molecular quantum gates, which are realized by optimally shaped femtosecond laser pulses. The specific laser fields are calculated using the multitarget optimal control algorithm, our modification of the optimal control theory relevant for application in quantum computing. As qubit system we use vibrational modes of polyatomic molecules, here the two IR-active modes of acetylene. Exemplarily, we present our results for a Pi gate, which shows a strong dependence on the phase, leading to a significant decrease in quantum yield. To correct for this unwanted behavior we include pressure on the quantum phase in our multitarget approach. In addition the accuracy of these phase corrected global quantum gates is enhanced. Furthermore we could show that in our molecular approach phase corrected quantum gates and basis set independence are directly linked. Basis set independence is also another property highly required for the performance of quantum algorithms. By realizing the Deutsch-Jozsa algorithm in our two qubit molecular model system, we demonstrate the good performance of our phase corrected and basis set independent quantum gates.
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.
Quantum computing (Q-computing) is a revolutionary technology that applies quantum mechanics (QM) to implement calculations significantly quicker than traditional computers. Q-computing employs Q-bits (qubits) rather than classical bits, which can take on a superposition state, making it possible to represent both 0 and 1 at once. This distinctive property allows qubits to perform multiple calculations simultaneously, making Q computers exponentially more powerful as more qubits are added, compared to the linear scaling of classical computers. However, challenges such as qubit instability and error rates remain significant obstacles to fully realizing this potential. A vital aspect of this technology is the development of Q arithmetic circuits, which act as the foundational blocks for efficiently executing Q algorithms. Q half-adder and full-adder circuits are integral to performing fundamental arithmetic operations within Q computers. In contrast to classical adders, Q adders rely on Q gates such as Controlled NOT (CNOT) and Toffoli gates. These gates exploit Q phenomena like entanglement and superposition, allowing for more efficient computations. The Q half-adder consists of two qubits and adds two single bits, producing a carry and sum output. It utilizes the CNOT gate to compute the sum and the Toffoli gate (controlled-controlled-NOT [CCNOT]) to compute the carry. The Q full-adder builds on this, adding three qubits to produce a sum and a carry output, further increasing computational capacity. Through the entanglement of qubits, these circuits allow for more parallelism and speed compared to classical adders. Q carry-look-ahead adders (QCLAs) and Q ripple-carry adders (QRCAs) are used to perform more complex arithmetic operations based on these half-adder and full-adder structures. Q arithmetic circuits have broad applications, boosting secure key generation in cryptography, speeding up matrix operations for faster model training in machine learning, and enabling more precise, efficient image transformations in Q image processing, benefiting fields like medical imaging and computer vision.
For practical realization of quantum information processing we need a quantum system that provides reliable preparation of the initial state, high-fidelity quantum gate operations, error tolerance, readout of the result of quantum computation and scalability of the system to increase the number of qubits. In this dissertation we show how these requirements can be addressed for molecular quantum computer. For computational study of quantum information processing with molecules we employ thiophosgene (SCCl2) molecule that has been used as a test system for quantum control experiments [Mol. Phys. 105, 1999 (2007)]. We investigate the gateway scheme of control in which transitions between the vibrational states that encode qubits are only allowed through the intermediate “gateway” state in the B electronic state. This scheme of control provides reliable preparation of the initial qubit state and allows using UV/vis laser pulses. We demonstrate that high-fidelity quantum gates are possible to achieve in molecular quantum computer. The optimal control theory is employed to obtain a shape of laser pulse that performs CNOT gate with ~0.9999 fidelity. Analysis of frequency profile of the optimal pulse shows that preparation of the high-fidelity computational pulse requires only 64 frequency channels. Error tolerance of the computational pulse is studied by modifying amplitudes and phases of frequency components. It is shown that gate fidelity remains high after small modifications are introduced to the optimal pulse. The scheme of readout of quantum information using quantum beat spectroscopy is proposed. The quantum beat signal is obtained from excitation of the final superposition of the qubit states to a readout state in the B electronic state with a time-delayed pulse. We find that fitting the quantum beat signal with a standard fitting expression produces a phase error and propose a new accurate expression that includes phase correction term. The system of two atomic ions trapped in a double-well potential is also studied as a first step towards scalable quantum computation with trapped molecular ions. The rigorous computational treatment of the system provides explanation of the vibrational energy transfer between the ions in terms of wave packet dynamics in the accurate asymmetric potential.