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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗
DOE OSTI2025

Simultaneous imaging of vibrational, rotational, and electronic wave-packet dynamics in a triatomic molecule

Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our ability to monitor and understand these dynamics is crucial for molecular physics, physical chemistry, and photobiology. However, characterizing this complex motion represents a significant challenge when different degrees of freedom are strongly coupled. In this Letter, we demonstrate how the interplay between vibrational, rotational, and electronic degrees of freedom governs the evolution of molecular wave packets in the low-lying states of strong-field-ionized sulfur dioxide. Using time-resolved Coulomb explosion imaging (CEI) and quantum mechanical wave packet simulations, we directly map the bending vibrations of the molecule, show how the vibrational wave packet is influenced by molecular alignment, and elucidate the consequences of nuclear motion for the coupling between the two lowest electronic states of the cation. Furthermore, our results demonstrate that multicoincident CEI can be an efficient experimental tool for characterizing coupled electronic and nuclear motion in polyatomic molecules.

Atomic & molecular processes in external fields↗
DOE OSTI2024

Single phonon detection for dark matter via quantum evaporation and sensing of He 3

Dark matter is five times more abundant than ordinary visible matter in our Universe. While laboratory searches hunting for dark matter have traditionally focused on the electroweak scale, theories of low mass hidden sectors motivate new detection techniques. Extending these searches to lower mass ranges, well below 1 GeV / c 2 , poses new challenges as rare interactions with standard model matter transfer progressively less energy to electrons and nuclei in detectors. Here, we propose an approach based on phonon-assisted quantum evaporation combined with quantum sensors for detection of desorption events via tracking of spin coherence. The intent of our proposed dark matter sensors is to extend the parameter space to energy transfers in rare interactions to as low as a few meV for detection of dark matter particles in the keV / c 2 mass range. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Temperature-Dependent Spin-Lattice Relaxation of the Nitrogen-Vacancy Spin Triplet in Diamond

Spin-lattice relaxation within the nitrogen-vacancy (NV) center’s electronic ground-state spin triplet limits its coherence times, and thereby impacts its performance in quantum applications. We report measurements of the relaxation rates on the NV center’s $|m_s = 0 \rangle ↔ |m_s = ± 1 \rangle$ and $|m_s = -1 \rangle ↔ |m_s = + 1\rangle$ transitions as a function of temperature from 9 to 474 K in high-purity samples. We show that the temperature dependencies of the rates are reproduced by an ab initio theory of Raman scattering due to second-order spin-phonon interactions, and we discuss the applicability of the theory to other spin systems. Using a novel analytical model based on these results, we suggest that the high-temperature behavior of NV spin-lattice relaxation is dominated by interactions with two groups of quasilocalized phonons centered at 68.2(17) and 167(12) meV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Asymptotic Freedom at the Berezinskii-Kosterlitz-Thouless Transition without Fine-Tuning Using a Qubit Regularization

We propose a two-dimensional hard-core loop-gas model as a way to regularize the asymptotically free massive continuum quantum field theory that emerges at the Berezinskii-Kosterlitz-Thouless transition. Without fine-tuning, our model can reproduce the universal step-scaling function of the classical lattice X Y model in the massive phase as we approach the phase transition. This is achieved by lowering the fugacity of Fock-vacuum sites in the loop-gas configuration space to zero in the thermodynamic limit. Some of the universal quantities at the Berezinskii-Kosterlitz-Thouless transition show smaller finite size effects in our model as compared to the traditional X Y model. Our model is a prime example of qubit regularization of an asymptotically free massive quantum field theory in Euclidean space-time and helps understand how asymptotic freedom can arise as a relevant perturbation at a decoupled fixed point without fine-tuning. Published by the American Physical Society 2024

Physics↗
DOE OSTI2024

Tunable Inductive Coupler for High-Fidelity Gates Between Fluxonium Qubits

The fluxonium qubit is a promising candidate for quantum computation due to its long coherence times and large anharmonicity. We present a tunable coupler that realizes strong inductive coupling between two heavy-fluxonium qubits, each with approximately 50-MHz frequencies and approximately 5-GHz anharmonicities. The coupler enables the qubits to have a large tuning range of 𝑋⁢𝑋 coupling strengths (−35 to 75 MHz). The 𝑍⁢𝑍 coupling strength is <3 kHz across the entire coupler bias range and <100 Hz at the coupler off position. These qualities lead to fast high-fidelity single- and two-qubit gates. By driving at the difference frequency of the two qubits, we realize a $\sqrt{i\textrm{SWAP}}$ gate in 258 ns with fidelity 99.72%, and by driving at the sum frequency of the two qubits, we achieve a $\sqrt{𝑏⁢\textrm{SWAP}}$ gate in 102 ns with fidelity 99.91%. This latter gate is only five qubit Larmor periods in length. We run cross-entropy benchmarking for over 20 consecutive hours and measure stable gate fidelities, with $\sqrt{𝑏⁢\textrm{SWAP}}$ drift (2⁢𝜎) <0.02% and $\sqrt{i\textrm{SWAP}}$ drift <0.08%.

Zhang, Helin↗
DOE OSTI2023

Biphoton spectral quantum interference for information processing and delay metrology

Broadband time-energy entangled photons feature strong temporal correlations with potential for precision delay metrology, but previous work has leveraged only time-of-flight information ultimately limited by the detection jitter and resolution of the time-tagging electronics. Firstly, our work pushes the entanglement-based nonlocal delay metrology from the conventional time-of-flight measurement to a new direction—two-photon interferometry with subpicosecond sensitivity independent of detection resolution. Next, we show the selective sensitivity of frequency-bin encoded Bell states to the sum and difference of biphoton-delays by using a novel reconfigurable setup capable of switching between the Bell states by successively employing single and dual spectral-line pumps.

Seshadri, Suparna↗
DOE OSTI2025

Visualizing the strong field–induced molecular breakup of C 60 via x-ray diffraction

Laser-driven dynamics in polyatomic molecules poses a complex many-body problem. Understanding intense light-matter interaction is crucial for steering intramolecular quantum dynamical processes. Here, we record time-resolved x-ray diffraction images of C 60 molecules during and after their interaction with intense near-infrared fields, giving direct access to structural changes of the molecules and their fragmentation in real time. Tuning the intensity of the excitation pulses, we uncover a transition from a weak-field regime of excited but stable molecules to a high-field regime dominated by Coulomb explosion. In the transition region, the molecules expand by up to 50% of their initial size within just 140 fs, with major fragmentation only setting in afterward. This work demonstrates that x-ray diffractive imaging is capable of retrieving time-resolved structural information of large molecules reshaped by intense laser fields. Laser-driven fragmentation is a first step toward observing molecular processes modified by laser fields of increasing intensity.

Schnorr, Kirsten [Paul Scherrer Inst. (PSI), Villi↗
DOE OSTI2023

Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II

Deep neural network (DNN) potentials are an emerging tool for simulation of dynamical atomistic systems, with the promise of quantum mechanical accuracy at speedups of 10000$\times$. As with other DNN methods, hyperparameters used during training can make a substantial difference in model accuracy, and optimal settings vary with dataset. To enable rapid tuning of hyperparameters for DNN potential training, we developed a scalable multiobjective optimization evolutionary algorithm for supercomputers and tested it on the Summit system at the Oak Ridge Leadership Computing Facility (OLCF). The multiobjective approach is required due to the coupling of two learned values defining the potential: the energy and force. Using a large-scale implementation of the NSGA-II algorithm adapted for training DNN potentials, we discovered several optimal multiobjective combinations, including best choices of activation functions, learning rate scaling scheme, and pairing of the two radial cutoffs used in the three dimensional descriptor function.

Coletti, Mark↗
DOE OSTI2021

Bogoliubov quasiparticles in superconducting qubits

Extending the qubit coherence times is a crucial task in building quantum information processing devices. In the three-dimensional cavity implementations of circuit QED, the coherence of superconducting qubits was improved dramatically due to cutting the losses associated with the photon emission. Next frontier in improving the coherence includes the mitigation of the adverse effects of superconducting quasiparticles. In these lectures, we review the basics of the quasiparticles dynamics, their interaction with the qubit degree of freedom, their contribution to the qubit relaxation rates, and approaches to control their effect.

Glazman, Leonid↗
DOE OSTI2020

Efficient, Predictive Tomography of Multi-Qubit Quantum Processors

After decades of R&D, quantum computers comprising more than 2 qubits are appearing. If this progress is to continue, the research community requires a capability for precise characterization (“tomography”) of these enlarged devices, which will enable benchmarking, improvement, and finally certification as mission-ready. As world leaders in characterization -- our gate set tomography (GST) method is the current state of the art – the project team is keenly aware that every existing protocol is either (1) catastrophically inefficient for more than 2 qubits, or (2) not rich enough to predict device behavior. GST scales poorly, while the popular randomized benchmarking technique only measures a single aggregated error probability. This project explored a new insight: that the combinatorial explosion plaguing standard GST could be avoided by using an ansatz of few-qubit interactions to build a complete, efficient model for multi-qubit errors. We developed this approach, prototyped it, and tested it on a cutting-edge quantum processor developed by Rigetti Quantum Computing (RQC), a US-based startup. We implemented our new models within Sandia’s PyGSTi open-source code, and tested them experimentally on the RQC device by probing crosstalk. We found two major results: first, our schema worked and is viable for further development; second, while the Rigetti device is indeed a “real” 8-qubit quantum processor, its behavior fluctuated significantly over time while we were experimenting with it and this drift made it difficult to fit our models of crosstalk to the data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum Fourier Transform with Leakage Control

In circuit QED (cQED) systems, one can manipulate the cavity Fock states to use quantum processing unit (QPU). Since the coherence times of the Fock states are long, qudit based computation can be possible. One of the most basic gate that can be engineered in this cQED platform is the displacement gate, $D(\alpha)$. However, accessible number of qudit-levels is finite. The truncated displacement gate on the qudit is the source of theoretical error above the logical states and needs to be addressed. In this work, we monitor and minimize the leakage in qudit systems that involves displacement gate by introducing so-called `bumper' states and a modified cost function.

Kurkcuoglu, D. [Fermilab] (ORCID:0000000311097074)↗
DOE OSTI2026

Comments on the paper “Eliminating beam-induced depolarizing effects in the hydrogen jet target for high-precision proton beam polarimetry at the Electron-Ion Collider” (Part I)

A critical review of the methodology used in F. Rathmann et al., Phys. Rev. Accel. Beams 29, 021001 (2026), to evaluate beam-induced depolarization of the Atomic Polarized Hydrogen Gas Jet (HJET) target at the Electron–Ion Collider (EIC) is presented. It is shown that several key assumptions underlying that analysis—including the introduction of a photon emission threshold, the application of Fermi’s Golden Rule to coherent hyperfine transitions, the interpretation of power broadening as a physical linewidth increase, and the treatment of spatial magnetic fields—are either incorrect or internally inconsistent. As a consequence, the predicted large depolarization effects are demonstrated to be artifacts of the adopted methodology rather than genuine physical phenomena. A consistent quantum-mechanical treatment based on the time-dependent Schrödinger equation shows that beam-induced depolarization probabilities at the EIC are negligibly small.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Fast-forwarding quantum evolution

We investigate the problem of fast-forwarding quantum evolution, whereby the dynamics of certain quantum systems can be simulated with gate complexity that is sublinear in the evolution time. We provide a definition of fast-forwarding that considers the model of quantum computation, the Hamiltonians that induce the evolution, and the properties of the initial states. Our definition accounts for any asymptotic complexity improvement of the general case and we use it to demonstrate fast-forwarding in several quantum systems. In particular, we show that some local spin systems whose Hamiltonians can be taken into block diagonal form using an efficient quantum circuit, such as those that are permutation-invariant, can be exponentially fast-forwarded. We also show that certain classes of positive semidefinite local spin systems, also known as frustration-free, can be polynomially fast-forwarded, provided the initial state is supported on a subspace of sufficiently low energies. Last, we show that all quadratic fermionic systems and number-conserving quadratic bosonic systems can be exponentially fast-forwarded in a model where quantum gates are exponentials of specific fermionic or bosonic operators, respectively. Our results extend the classes of physical Hamiltonians that were previously known to be fast-forwarded, while not necessarily requiring methods that diagonalize the Hamiltonians efficiently. We further develop a connection between fast-forwarding and precise energy measurements that also accounts for polynomial improvements.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

Transition operators in acoustic-wave diffraction theory. I - General theory. II - Short-wavelength behavior, dominant singularities of Zk0 and Zk0 exp -1

A formal theory of the scattering of time-harmonic acoustic scalar waves from impenetrable, immobile obstacles is established. The time-independent formal scattering theory of nonrelativistic quantum mechanics, in particular the theory of the complete Green's function and the transition (T) operator, provides the model. The quantum-mechanical approach is modified to allow the treatment of acoustic-wave scattering with imposed boundary conditions of impedance type on the surface (delta-Omega) of an impenetrable obstacle. With k0 as the free-space wavenumber of the signal, a simplified expression is obtained for the k0-dependent T operator for a general case of homogeneous impedance boundary conditions for the acoustic wave on delta-Omega. All the nonelementary operators entering the expression for the T operator are formally simple rational algebraic functions of a certain invertible linear radiation impedance operator which maps any sufficiently well-behaved complex-valued function on delta-Omega into another such function on delta-Omega. In the subsequent study, the short-wavelength and the long-wavelength behavior of the radiation impedance operator and its inverse (the 'radiation admittance' operator) as two-point kernels on a smooth delta-Omega are studied for pairs of points that are close together.

Hahne, G. E.↗
NASA NTRS1992

Transition operators in electromagnetic-wave diffraction theory - General theory

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

Hahne, G. E.↗
NASA NTRS1995

Rototranslational collision-induced absorption by H2-H2 pairs at temperatures from 600 to 7000 K

The computation of the far-infrared, rototranslational (RT) collision-induced absorption (CIA) spectra of H2-H2 pairs is presented at temperatures from 600 to 7000 K for the first time. Theoretical results are based on the quantum mechanical and semiclassical, three lowest translational spectral moments obtained for H2 pairs. The effective, isotropic H2-H2 interaction potential, suitable for the high-temperature computations, and the ab initio induced dipoles, have been used as input. Special effort has been made to account for the rotational and vibrational states dependence of the dipoles, since it was found to be relevant at the high temperatures employed. The computations of the entire RT band account for all populated vibrational states of hydrogen molecule and include vibrational transitions v tends towards v-prime = v, with v = 0, 1, 2 and 3. The described method makes use of the adequately selected model line shapes with the temperature-dependent parameters. The presented model is useful for the 'model atmospheres' of zero- and low-metallicity, cool and dense stellar atmospheres, where CIA is known to be imporatnt.

Zheng, Chunguang↗
NASA NTRS1996

On the Stochastic Quantization Method: Characteristics and Applications to Singular Systems

Introducing the generalized Langevin equation, we extend the stochastic quantization method so as to deal with singular dynamical systems beyond the ordinary territory of quantum mechanics. We also show how the uncertainty relation is built up to the quantum mechanical limit with respect to fictitious time, irrespective of its initial value, within the framework of the usual stochastic quantization method.

Kanenaga, Masahiko↗