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We show how the mapping of the magnetic field vector components can be achieved in a fountain clock by measuring the Larmor transition frequency in atoms that are used as a spatial probe. We control two vector components of the magnetic field and apply audio frequency magnetic pulses to localize and measure the field vector through Zeeman spectroscopy.
Reconfigurable neutral-atom arrays are a promising platform for quantum computing, quantum simulation, and quantum metrology, but atom transport using frequency-chirped acousto-optic deflectors (AODs) is limited by chirp-induced acoustic lensing and trajectory distortion. We address these limitations using a three-dimensional acousto-optic deflector lens (3D-AODL), a design predicted to reduce long-range transport times by more than a factor of two. We further introduce fading-Shepard waveforms that circumvent finite AOD bandwidth, enabling sustained axial displacement. We demonstrate unrestricted three-dimensional optical-tweezer motion over a 200 μm × 200 μm × 136 μm volume with velocities exceeding 4.2 m/s. Arbitrary three-dimensional control of optical-tweezer trajectories enables rapid atom rearrangement and dynamical engineering of optical potentials in tweezer arrays and optical lattices. This capability advances quantum control and atom manipulation in neutral-atom quantum processors by enabling faster rearrangement, higher clock rates, and scalable sorting in complex geometries.
We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEpSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes on a single processor. We also show that the use of PEpSI does not lead to loss of accuracy required in a practical DFT calculation.
The catalytic hydrogenation activity of the readily-prepared, coordinatively saturated cobalt(I) precatalyst, (R,R)-( iPr DuPhos)Co(CO) 2 H ((R,R)- iPr DuPhos = (+)-1,2-bis[(2R,5R)-2,5-diisopropylphospholano]benzene) is described. While efficient turnover was observed with a range of alkenes upon heating to 100 ºC, the catalytic performance of the cobalt catalyst was markedly enhanced upon irradiation with blue light at 35 °C. Here, this improved reactivity enabled hydrogenation of terminal, di- and trisubstituted alkenes, alkynes, and carbonyl compounds. A combination of deuterium labeling studies, hydrogenation of alkenes containing radical clocks and experiments probing relative rates support a hydrogen atom transfer pathway under thermal conditions that is enabled by a relatively weak cobalt–hydrogen bond of 56 kcal/mol. In contrast, data for the photocatalytic reactions support light-induced dissociation of a carbonyl ligand followed by a coordination-insertion sequence where the product is released by combination of a cobalt alkyl intermediate with the starting hy-dride, (R,R)-( iPr DuPhos)Co(CO) 2 H. These results demonstrate the versatility with catalysis with Earth-abundant metals as pathways involving open- versus closed-shell intermediates can be switched by the energy source.
We present the first truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems with finite band gaps of sizes that were previously impossible with this degree of accuracy. By avoiding global communications, we provide a practical computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic wave functions are confined, and a cutoff beyond which the components of the overlap matrix can be omitted when computing selected elements of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to 101 952 atoms on 23 328 processors, with a wall-clock time of the order of 1 min per molecular dynamics time step and numerical error on the forces of less than 7x10 -4 Ha/Bohr.
Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3 ) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix, based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.
A Scout D rocket was launched from Wallops Island, Virginia, carrying an atomic hydrogen maser oscillator system as the payload. The frequency of signals from the oscillator was monitored on the ground at Merritt Island, Florida, by using two hydrogen masers as comparison oscillators. The first-order Doppler shift in the signals was eliminated by a go-return transponder link to the payload, and the resulting data, representing the relativistic shifts, were recovered and recorded. The objective was to measure directly the effect of gravitational potential on the frequency of an atomic hydrogen maser assuming it to be a 'proper' clock. A gravitational effect amounting to some 4.5 parts in 10 to the 10th power was measured with an oscillator having a stability better than 1 part in 10 to the 14th power. Therefore, to make the best possible use of the oscillator, all frequency shifts at the 2 to 5 X 10 to the -15 power level in delta f/f in the system must be accounted for. This includes all the phase variations that can cause such a shift to appear. The experiment, the data available and the manner in which they were processed, and the results are described.
Abstract Quantum networks providing shared entanglement over a mesh of quantum nodes will revolutionize the field of quantum information science by offering novel applications in quantum computation, enhanced precision in networks of sensors and clocks, and efficient quantum communication over large distances. Recent experimental progress with individual neutral atoms demonstrates a high potential for implementing the crucial components of such networks. We highlight latest developments and near-term prospects on how arrays of individually controlled neutral atoms are suited for both efficient remote entanglement generation and large-scale quantum information processing, thereby providing the necessary features for sharing high-fidelity and error-corrected multi-qubit entangled states between the nodes. We describe both the functionality requirements and several examples for advanced, large-scale quantum networks composed of neutral atom processing nodes.
Since 1978 the time-and-frequency standard CS1 of the Physikalisch-Technische Bundesanstalt (PTB) has operated continuously as a 'primary clock'. Its uncertainty (7.1 to the negative 15th power) is considerably smaller than that of the other existing primary standards. The CS1 is equipped with a combination of quadrupole and hexapole magnets and uses a longitudinal C-field. Consequences of utilizing primary clocks of this quality for the generation of the International Atomic Time Scale TAI are discussed.
Experimental studies aimed at developing an optical frequency standard based on ultracold magnesium atoms with a relative uncertainty of Δν/ν < 10{sup –16} are performed. The frequency of the clock laser system at a wavelength of 457 nm is stabilised to narrow optical resonances (Ramsey fringes) in time-separated laser fields interacting with cold magnesium atoms localised in a magneto-optical trap (MOT). The frequency stability of the laser system is investigated using a femtosecond comb based on a Ti:sapphire laser. Long-term frequency stability (determined by the Allan function) of ∼5 × 10{sup –15} at averaging time τ = 1000 s is obtained. (paper)
This paper examines methods for increasing the duration of autonomous continuous operation of optical frequency standards. We have realised the secondary cooling of strontium atoms without using phase stabilisation during the formation of cooling and intermixing light beams and proposed a clock laser frequency stabilisation algorithm that compensates for the acoustic noise-induced laser frequency instability. Experiments have been performed using two distinct algorithms for laser frequency stabilisation to the frequency of an atomic transition. The maximum duration of continuous autonomous operation of the system was 25 000 to 50 000 s with one stabilisation algorithm and 70 000 to 200 000 s with the other algorithm. (paper)
We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (2019)] to leverage multiple nodes and utilize graphical processing units for the acceleration of heavy tensor contractions. Furthermore, we show that the extended algorithm scales efficiently with increasing amounts of computational resources and that the developed code enables CPS(D-3) excitation energy calculations on large molecular systems with a low time-to-solution. More specifically, calculations on systems with over 100 atoms and 1000 basis functions are possible in a few hours of wall clock time. This establishes CPS(D-3) excitation energies as a computationally efficient alternative to those obtained from the coupled-cluster singles and doubles model.
We describe and characterize a simple, low cost, low phase noise microwave source that operates near 6.800 GHz for agile, coherent manipulation of ensembles of {sup 87}Rb. Low phase noise is achieved by directly multiplying a low phase noise 100 MHz crystal to 6.8 GHz using a nonlinear transmission line and filtering the output with custom band-pass filters. The fixed frequency signal is single sideband modulated with a direct digital synthesis frequency source to provide the desired phase, amplitude, and frequency control. Before modulation, the source has a single sideband phase noise near -140 dBc/Hz in the range of 10 kHz-1 MHz offset from the carrier frequency and -130 dBc/Hz after modulation. The resulting source is estimated to contribute added spin-noise variance 16 dB below the quantum projection noise level during quantum nondemolition measurements of the clock transition in an ensemble 7 x 10{sup 5} {sup 87}Rb atoms.
Here, we report on the observation of a high-density, band insulating state in a three-dimensional optical lattice clock. Filled with a nuclear-spin-polarized degenerate Fermi gas of 87 Sr, the three-dimensional (3D) lattice has one atom per site in the ground motional state, thus guarding against frequency shifts due to contact interactions. At this high density where the average distance between atoms is comparable to the probe wavelength, conventional imaging techniques at saturation intensity suffer from large systematic errors. To spatially probe frequency shifts in the clock and measure thermodynamic properties of this system, accurate imaging techniques at high optical depths are required. Using a combination of highly saturated fluorescence and absorption imaging, we confirm the density distribution in our 3D optical lattice in agreement with a single spin band insulating state. Combining our clock platform with this high filling fraction opens the door to studying new classes of long-lived, many-body states arising from dipolar interactions.
Neutral atoms in optical tweezer arrays possess broad applicability for quantum technologies, such as computing, analogue simulation and metrology. The atomic species ytterbium-171 is able to host multiple types of qubits, making it a strong candidate for bridging various applications of tweezer arrays. Realizing this potential requires high-fidelity generation and transfer of many-body entanglement between these distinct qubit degrees of freedom. Here, in this study, we demonstrate the creation and coherent mapping of entangled quantum states across multiple qubits in ytterbium-171 tweezer arrays. We map entangled states onto the optical clock qubit from the nuclear spin qubit or the Rydberg qubit. We coherently transfer Z 2 -ordered Greenberger–Horne–Zeilinger states of up to 20 atoms from the interacting Rydberg manifold to the metastable nuclear spin manifold. Furthermore, we find that clock-qubit-based spin detection, when applied to Rydberg and nuclear spin qubits, facilitates atom-loss-detectable qubit measurements and Rydberg decay detection. This enables delayed-erasure detection, yielding an error-detected two-qubit gate fidelity of 99.78(4)% in metastable qubits. These results establish a versatile architecture that advances multiple fields of quantum information science while also establishing bridges between them.
In order to develop a trapped ion-based fieldable frequency standard with stability 1 x 10 to the -13th/sq rt tau for averaging times tau greater than 10,000 s, a hybrid RF/DC linear ion trap was developed which permits storage of large numbers of ions with reduced susceptibility to the second-order Doppler effect caused by the RF confining fields. The authors have confined Hg-199(+) ions in this trap and have measured very high Q transitions with good SNRs. In preliminary measurements they obtained stabilities of 1.6 x 10 to the -13th/sq rt tau (tau between 50 and 800 s) with a 160-mHz wide atomic resonance linewidth and a signal-to-noise ratio of 40 for each measurement cycle. Atomic resonance lines as narrow as 30 mHz on the 40.5-GHz clock transition have been measured with no appreciable reduction in the ion signal. A stability of 7 x 10 to the -14th/sq rt tau is made possible by the signal-to-noise and line Q of this measured transition. Analysis of fundamental sources of frequency instability indicates that a long-term stability of 2 x 10 to the -16th is feasible for this device with existing technology for tau = 10 to the 6th s or more.
The design for RACE, a Rb-clock flight experiment for the ISS, is described. The cold collision shift and multiple launching (juggling) have important implications for the design and the resulting clock accuracy and stability. We present and discuss the double clock design for RACE. This design reduces the noise contributions of the local oscillator and simplifies and enhances an accuracy evaluation of the clock. As we try to push beyond the current accuracies of clocks, new systematic errors become important. The best fountain clocks are using cylindrical TE(sub 011) microwave cavities. We recently pointed out that many atoms pass through a node of the standing wave microwave field in these cavities. Previous studies have shown potentially large frequency shifts for atoms passing through nodes in a TE(sub 013) cavity. The shift occurs because there is a small traveling wave component due to the absorption of the copper cavity walls. The small traveling wave component leads to position dependent phase shifts. To study these effects, we perform Finite Element calculations. Three-dimensional Finite Element calculations require significant computer resources. Here we show that the cylindrical boundary condition can be Fourier decomposed to a short series of two-dimensional problems. This dramatically reduces the time and memory required and we obtain (3D) phase distributions for a variety of cavities. With these results, we will be able to analyze this frequency shift in fountain and future space clocks.
The development of optical frequency standards with a relative uncertainty of reproducing the time and frequency units at a level as low as 10{sup −17}–10{sup −18} calls for an unprecedented accuracy in estimating the role of higher orders of optical nonlinearity, caused by the influence of the optical lattice on the frequency shift of the ‘clock transition’. This paper presents a systematic calculation of the contributions of multipole nonlinear anharmonic effects to the error of clocks based on optical lattices for alkaline-earth-like Sr, Yb, and Hg atoms. (paper)