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Results for “cold and ultracold molecules”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2026

Predicting Open Quantum Dynamics with Data-Informed Quantum-Classical Dynamics

We introduce a data-informed quantum-classical dynamics (DIQCD) approach for predicting the evolution of an open quantum system. The equation of motion in DIQCD is a Lindblad equation with a flexible, time-dependent Hamiltonian that can be optimized to fit sparse and noisy data from local observations of an extensive open quantum system. We demonstrate the accuracy and efficiency of DIQCD for both experimental and simulated quantum devices. We show that DIQCD can predict entanglement dynamics of ultracold molecules (calcium fluoride) in optical tweezer arrays. DIQCD also successfully predicts carrier mobility in organic semiconductors (rubrene) with accuracy comparable to nearly exact numerical methods.

Lindblad equation↗

DOE OSTI2024

Finite-Temperature Quantum Matter with Rydberg or Molecule Synthetic Dimensions

Synthetic-dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a synthetic dimension, where the particles are arranged in real space in optical microtrap arrays and interact via dipole-dipole exchange interaction. Using mean-field theory, we find three ordered phases—two are localized in the synthetic dimension, predicted as zero-temperature ground states, and one is a delocalized phase. We characterize them by identifying the spontaneously broken discrete symmetries of the Hamiltonian. We also compute the phase diagram as a function of temperature and interaction strength for both signs of the interaction. For system sizes with more than six synthetic sites and attractive interactions, we find that the thermal phase transitions can be first or second order, which leads to a tricritical point on the phase boundary. Furthermore, by examining the dependence of the tricritical point and other special points of the phase boundary on the synthetic dimension size, we shed light on the physics for thermodynamically large synthetic dimension.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

High Compression Blue-Detuned Magneto-Optical Trap of Polyatomic Molecules

We demonstrate a blue-detuned magneto-optical trap (MOT) of a polyatomic molecule, calcium monohydroxide (CaOH). We identify a novel MOT frequency configuration that produces high spatial compression of the molecular cloud. This high compression MOT achieves a cloud radius of 59⁢(5) μ⁢m and a peak density of 8⁢(2) ×10 8 cm −3 . We experimentally compare several blue-detuned MOT schemes for CaOH and find good agreement between our data and Monte Carlo simulations.

Cold and ultracold molecules↗

DOE OSTI2025

Tunable pairing with local spin-dependent Rydberg molecule potentials in an atomic Fermi superfluid

We explore the energy spectrum and eigenstates of two-component atomic Fermi superfluids with tunable pairing interactions in the presence of spin-dependent ultralong-range Rydberg molecule (ULRM) potentials, within the Bogoliubov–de Gennes formalism. The attractive ULRM potentials lead to local-density accumulation, while their difference results in a local polarization potential and induces the in-gap Yu-Shiba-Rusinov (YSR) states whose energies lie below the bulk energy gap. A transition from equal population to population imbalance occurs as the pairing strength falls below a critical value, accompanied by the emergence of local Fulde-Ferrell-Larkin-Ovchinnikov (FFLO)–like states characterized by out-of-phase wave functions and lower energies compared to the YSR states. The negative contribution emanating from the FFLO-like states also causes a sign change in the gap function within the ULRM potentials. Depending on the Rydberg excitation, the transition towards population imbalance can be on either the BCS or the Bose-Einstein condensation side of the Fermi superfluid. Additionally, spin-polarized bound states arise along with oscillatory “clumpy states” to compensate for the local-density difference. Here, we discuss possible experimental realizations of the composite Rydberg-atom–Fermi-superfluid system.

Cold and ultracold molecules↗

DOE OSTI2026

Non-adiabatic quantum interference and complex formation in ultracold collisions of Rb with KRb

Ultracold elastic collisions of 87 Rb with 40 K 87 Rb in its ground vibrational and rotational state are investigated using a first principles based theoretical methodology. Full-dimensional ab initio computed potential energy surfaces are reported that include the two lowest-lying electronic states, their conical intersection, non-adiabatic couplings and an accurate long-range behavior. A numerically exact time-independent quantum dynamics method in hyperspherical coordinates is used to compute the elastic scattering cross sections, rate coefficients and collision lifetime spectrum. The quantum scattering calculations include all degrees of freedom and treat both electronic states and their non-adiabatic couplings using a two-state diabatic representation. The theoretically computed elastic rate coefficient is in good agreement with the recently reported experimental value. Significant non-adiabatic quantum interference effects are shown to originate from the unique properties of ultracold collisions and the geometric phase associated with the conical intersection. A high-resolution collision energy grid is used to investigate the origin of the experimentally reported long-lived 3-body collision complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born–Oppenheimer Approximation

Long-range intermolecular interaction plays an essential role in (ultra)cold collisions. For monomers with degenerate electronic states, an accurate description of the long-range interaction can be challenging due to the potential breakdown of the Born–Oppenheimer approximation. In this work, we developed a general method to construct long-range interaction potential energy surfaces (IPESs) between arbitrary molecules using the degenerate perturbation theory of Schrödinger. To further simplify the application of this method, a group-theoretical method is introduced to identify nonzero components of electrostatic properties of monomers, especially for the nonlinear molecules. To demonstrate this approach, we report the long-range IPESs of the O( 3 P)–OH( 2 Π) and OH( 2 Π)–OH( 2 Π) systems. The excellent agreement with ab initio calculations in large separations, even near electronic degeneracies, confirms the accuracy of our approach. The method is expected to lay the groundwork for the accurate investigation of (ultra)cold collisional dynamics involving open-shell species.

ab initio calculations↗

DOE OSTI2025

Spin Squeezing with Itinerant Magnetic Dipoles

Entanglement can improve the measurement precision of quantum sensors beyond the shot noise limit. Neutral atoms, the basis of some of the most precise and accurate optical clocks and interferometers, do not naturally exhibit the all-to-all interactions traditionally used to generate such entangled states. On the other hand, these systems exhibit exceedingly high degrees of experimental control over parameters such as temperature, spatial entropy, and itinerancy. In this work, we investigate spin squeezing in a highly coherent itinerant system of neutral atoms with magnetic dipole-dipole interactions. We achieve 7.1 dB of metrologically useful squeezing using finite-range spin-exchange interactions in an erbium quantum gas microscope, and we demonstrate that introducing atomic motion, realizing a dipolar 𝑡−𝐽 model, protects the spin sector coherence at low fillings, significantly improving the achievable spin squeezing in a 2D dipolar system. This work’s protocol can be implemented with most neutral atoms, opening the door to quantum-enhanced metrology in other itinerant dipolar systems, such as molecules or optical lattice clocks, and serves as a novel method for studying itinerant quantum magnetism with long-range interactions.

Atomic, optical & lattice clocks↗

DOE OSTI2025

Dynamics of magnetic evaporative beamline cooling for the preparation of cold atomic beams

The most sensitive direct neutrino mass searches today are based on measurement of the end point of the 𝛽 spectrum of tritium to infer limits on the mass of the unobserved neutrino. To avoid the smearing associated with the distribution of molecular final states in the T-He molecule, the next generation of these experiments will need to employ atomic (T) rather than molecular (T 2 ) tritium sources, at currents of at least 10 15 atoms per second. Following production, atomic T can be trapped in gravitational and/or magnetic bottles for 𝛽 spectrum experiments, if and only if it can first be cooled to millikelvin temperatures. Accomplishing this cooling presents substantial technological challenges. The Project 8 collaboration is developing a technique based on magnetic evaporative cooling along a beamline (MECB) for the purpose of cooling T to feed a magnetogravitational trap that also serves as a cyclotron radiation emission spectroscope. Initial tests of the approach are planned in a pathfinder apparatus using atomic Li. Here, this paper presents a method for analyzing the dynamics of the MECB technique and applies these calculations to the design of systems for cooling and slowing of atomic Li and T. A scheme is outlined that could provide a current of T at the millikelvin temperatures required for the Project 8 neutrino mass search.

atom optics↗