We propose a method for quantum information processing using molecules coupled to an external laser field. This utilizes molecular interactions, control of the external field and an effective energy shift of the doubly-excited state of two coupled molecules. Such a level shift has been seen in the two-photon resonance experiments recently reported in Ref. [1]. Here we show that this can be explained in terms of the QED Lamb shift. We quantify the performance of the proposed quantum logic gates in the presence of dissipative mechanisms. The unitary transformations required for performing one- and two-qubit operations can be implemented with present day technology.
A key requirement to perform simulations of large quantum systems on near-term quantum hardware is the design of quantum algorithms with short circuit depth that finish within the available coherence time. A way to stay within the limits of coherence is to reduce the number of gates by implementing a gate set that matches the requirements of the specific algorithm of interest directly in hardware. Here, we show that exchange-type gates are a promising choice for simulating molecular eigenstates on near-term quantum devices since these gates preserve the number of excitations in the system. Com…
The quantum computation of molecular response properties on near-term quantum hardware is a topic of significant interest. While computing time-domain response properties is in principle straightforward due to the natural ability of quantum computers to simulate unitary time evolution, circuit depth limitations restrict the maximum time that can be simulated and hence the extraction of frequency-domain properties. Computing properties directly in the frequency domain is therefore desirable, but the circuits require large depth when the typical hardware gate set consisting of single- and two-qu…
Radiative emission during cold collisions between trapped laser-cooled Rb atoms and alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$) and Yb$^+$, and between Li and Yb$^+$, are studied theoretically, using accurate effective-core-potential based quantum chemistry calculations of potential energy curves and transition dipole moments of the related molecular ions. Radiative association of molecular ions is predicted to occur for all systems with a cross section two to ten times larger than the radiative charge transfer one. Partial and total rate constants are also calculated and compared to availabl…
Quantum Hamiltonian Computing is a recent approach that uses quantum systems, in particular a single molecule, to perform computational tasks. Within this approach, we present explicit methods to construct logic gates using two different designs, where the logical outputs are encoded either at fixed energy and spatial positioning of the quantum states, or at different energies. We use these results to construct quantum Boolean adders involving a minimal number of quantum states with the two designs. We also establish a matrix algebra giving an analogy between classical Boolean logic gates and …
We study the possibility to use interaction between a polar molecule in the ground electronic and vibrational state and a Rydberg atom to construct two-qubit gates between molecular qubits and to coherently control molecular states. A polar molecule within the electron orbit in a Rydberg atom can either shift the Rydberg state, or form Rydberg molecule. Both the atomic shift and the Rydberg molecule states depend on the initial internal state of the polar molecule, resulting in molecular state dependent van der Waals or dipole-dipole interaction between Rydberg atoms. Rydberg atoms mediated in…
We proposed a scheme to realize a controlled-NOT quantum logic gate in a dimer of exchange coupled single-molecule magnets, $[\textrm{Mn}_4]_2$. We chosen the ground state and the three low-lying excited states of a dimer in a finite longitudinal magnetic field as the quantum computing bases and introduced a pulsed transverse magnetic field with a special frequency. The pulsed transverse magnetic field induces the transitions between the quantum computing bases so as to realize a controlled-NOT quantum logic gate. The transition rates between the quantum computing bases and between the quantum…
The electrostatic behaviour of an 1,3-Cyclobutadiene (C$_{4}$H$_{4}$) based Single Molecular Transistor (SMT) has been investigated using the first principle calculation based on Density functional Theory and non-equilibrium Green's function approach. While the molecule is placed on top of a dielectric layer (backed by a metallic gate) and weakly coupled between the Source/Drain electrodes, the charge stability diagram revealed the presence of individual charge states in the Coulomb Blockade regime. This gets affected significantly on addition of an another gate electrode placed on the top of …
We suggest a combined atomic/molecular system for quantum computation, which takes advantage of highly developed techniques to control atoms and recent experimental progress in manipulation of ultracold molecules. We show that two atoms of different species in a given site, {\it e.g.}, in an optical lattice, could be used for qubit encoding, initialization and readout, with one atom carrying the qubit, the other enabling a gate. In particular, we describe how a two-qubit phase gate can be realized by transferring a pair of atoms into the ground rovibrational state of a polar molecule with a la…
A good qubit must have a coherence time long enough for gate operations to be performed. Avoided level crossings allow for clock transitions in which coherence is enhanced by the insensitivity of the transition to fluctuations in external fields. Because of this insensitivity, it is not obvious how to effectively couple qubits together while retaining clock-transition behavior. Here we present a scheme for using a heterodimer of two coupled molecular nanomagnets, each with a clock transition at zero magnetic field, in which all of the gate operations needed to implement one- and two-qubit gate…
A fundamental requirement in the circuit model of quantum information processing is the realization of fault-tolerant multi-qubit quantum gates with entangling capabilities. A key step towards this end is to achieve control of qubit states through geometric phases at very small spatial scales in an effective and feasible way. A spin-electric coupling present in antiferromagnetic triangular single-molecule magnets (SMMs) allows for manipulation of the spin (qubit) states with a great flexibility. Here, we establish an all-electrical two-qubit geometric phase shift gate acting on the four-fold g…
In this study, we explore the use of molecules and molecular electronics for quantum computing. We construct one-qubit gates using one-electron scattering in molecules, and two-qubit controlled-phase gates using electron-electron scattering along metallic leads. Furthermore, we propose a class of circuit implementations, and show initial applications of the framework by illustrating one-qubit gates using the molecular electronic structure of molecular hydrogen as a baseline model.
We present an efficient quantum algorithm for preparing a pure state on a quantum computer, where the quantum state corresponds to that of a molecular system with a given number $m$ of electrons occupying a given number $n$ of spin orbitals. Each spin orbital is mapped to a qubit: the states $| 1 >$ and $| 0>$ of the qubit represent, respectively, whether the spin orbital is occupied by an electron or not. To prepare a general state in the full Hilbert space of $n$ qubits, which is of dimension $2^{n}$%, $O(2^{n})$ controlled-NOT gates are needed, i.e., the number of gates scales \emph{exponen…
Quantum particle simulations have largely been based on time-independent, split-operator schemes in which kinetic and potential operators are interwoven to provide accurate approximations to system dynamics. These simulations can be very expensive in terms of the number of gates required, although individual cases, such as tunneling, have been found where prethreshold simulations are possible. By prethreshold, we mean a quantum computation or simulation with an existing architecture and not requiring error correction. In the case of molecular collisions, switching to a time-dependent formulati…
Quantum computation is based on implementing selected unitary transformations which represent algorithms. A generalized optimal control theory is used to find the driving field that generates a prespecified unitary transformation. The approach is illustrated in the implementation of one and two qubits gates in model molecular systems.
The negative-AND (NAND) gate is universal for classical computation making it an important target for development. A seminal quantum computing algorithm by Farhi, Goldstone and Gutmann has demonstrated its realization by means of quantum scattering yielding a quantum algorithm that evaluates the output faster than any classical algorithm. Here, we derive the NAND outputs analytically from scattering theory using a tight-binding (TB) model and show the restrictions on the TB parameters in order to still maintain the NAND gate function. We map the quantum NAND tree onto a conjugated molecular sy…
We propose and analyze the implementation of a two qubit quantum gate using circular Rydberg states with maximum orbital angular momentum. The intrinsic quantum gate error is limited by the finite Rydberg lifetime and finite Rydberg blockade shift. Circular states have much longer radiative lifetimes than low orbital angular momentum states and are therefore candidates for high fidelity gate operations. We analyze the dipole-dipole interaction of two circular state Rydberg atoms and present numerical simulations of quantum process tomography to find the intrinsic fidelity of a Rydberg blockade…
We present a theoretical study of a four-electron four-quantum-dot system based on molecular orbital methods, which hosts a pair of singlet-triplet spin qubits. We explicitly take into account of the admixture of electron wave functions in all dots, and have found that this mixing of wave functions has consequences on the energy spectrum, exchange interaction and the gate crosstalk of the system. Specifically, we have found that when the two singlet-triplet qubits are close enough, some of the states are no longer dominated by the computational basis states and the exchange interaction can not…
Constructing appropriate unitary matrix operators for new quantum algorithms and finding the minimum cost gate sequences for the implementation of these unitary operators is of fundamental importance in the field of quantum information and quantum computation. Evolution of quantum circuits faces two major challenges: complex and huge search space and the high costs of simulating quantum circuits on classical computers. Here, we use the group leaders optimization algorithm to decompose a given unitary matrix into a proper-minimum cost quantum gate sequence. We test the method on the known decom…
We study photon-mediated interactions between molecular spin qudits in the dispersive regime of operation. We derive from a microscopic model the effective interaction between molecular spins, including their crystal field anisotropy (i.e., the presence of non-linear spin terms) and their multi-level structure. Finally, we calculate the long time dynamics for a pair of interacting molecular spins using the method of multiple scales analysis. This allows to find the set of 2-qudit gates that can be realized for a specific choice of molecular spins and to determine the time required for their im…
We demonstrate, numerically, the possibility of manipulating the spin states of molecular nanomagnets with shaped microwave pulses designed with quantum optimal control theory techniques. The state-to-state or full gate transformations can be performed in this way in shorter times than using simple monochromatic resonant pulses. This enhancement in the operation rates can therefore mitigate the effect of decoherence. The optimization protocols and their potential for practical implementations are illustrated by simulations performed for a simple molecular cluster hosting a single Gd$^{3+}$ ion…
Recently, Song et al [Nature 462, 1039 (2009)] employed transition-voltage spectroscopy to demonstrate that the energy $\varepsilon_H$ of the highest occupied molecular orbital (HOMO) of single-molecule transistors can be controlled by a gate potential $V_G$. To demonstrate the linear dependence $\varepsilon_H-V_G$, the experimental data have been interpreted by modeling the molecule as an energy barrier spanning the spatial source-drain region of molecular junctions. Since, as shown in this work, that crude model cannot quantitatively describe the measured $I$-$V$-characteristics, it is impor…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole moments, as a function of internuclear distance, between low-lying states of the SH$^{+}$ molecular cation. A multi-reference configuration-interaction (MRCI) approximation together with the Davidson correction is used to determine the potential energy curves and transition dipole moments, between the states of interest, where the molecular orbitals (MO's) are obta…
