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1. Characterizing the fundamental bending vibration of a linear polyatomic molecule for symmetry violation searches

   https://doi.org/10.1088/1367-2630/ace471  

   Jadbabaie, Arian; Takahashi, Yuiki; Pilgram, Nickolas H; Conn, Chandler J; Zeng, Yi; Zhang, Chi; Hutzler, Nicholas R (July 2023, New Journal of Physics)

   Abstract Polyatomic molecules have been identified as sensitive probes of charge-parity violating and parity violating physics beyond the Standard Model (BSM). For example, many linear triatomic molecules are both laser-coolable and have parity doublets in the ground electronic $\tilde{X}{}^2{\mathrm{\Sigma }}^{+}\left(010\right)$state arising from the bending vibration, both features that can greatly aid BSM searches. Understanding the $\tilde{X}{}^2{\mathrm{\Sigma }}^{+}\left(010\right)$state is a crucial prerequisite to precision measurements with linear polyatomic molecules. Here, we characterize the fundamental bending vibration of ${}^{174}$YbOH using high-resolution optical spectroscopy on the nominally forbidden $\tilde{X}{}^2{\mathrm{\Sigma }}^{+}\left(010\right)$ $\to \tilde{A}{}^2{\mathrm{\Pi }}_{1/2}\left(000\right)$transition at 588 nm. We assign 39 transitions originating from the lowest rotational levels of the $\tilde{X}{}^2{\mathrm{\Sigma }}^{+}\left(010\right)$state, and accurately model the state’s structure with an effective Hamiltonian using best-fit parameters. Additionally, we perform Stark and Zeeman spectroscopy on the $\tilde{X}{}^2{\mathrm{\Sigma }}^{+}\left(010\right)$state and fit the molecule-frame dipole moment to $D_{\mathrm{m}\mathrm{o}\mathrm{l}}=2.16\left(1\right)$Dand the effective electrong-factor to $g_S=2.07\left(2\right)$. Further, we use an empirical model to explain observed anomalous line intensities in terms of interference from spin–orbit and vibronic perturbations in the excited $\tilde{A}{}^2{\mathrm{\Pi }}_{1/2}\left(000\right)$state. Our work is an essential step toward searches for BSM physics in YbOH and other linear polyatomic molecules. 

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2. Computation of the expectation value of the spin operator ${\hat{S}}^2$ for the spin-flip Bethe–Salpeter equation

   https://doi.org/10.1088/2516-1075/ad48ed  

   Barker, B A; Seshappan, A; Strubbe, D A (May 2024, Electronic Structure)

   Abstract Spin-flip (SF) methods applied to excited-state approaches like the Bethe–Salpeter equation allow access to the excitation energies of open-shell systems, such as molecules and defects in solids. The eigenstates of these solutions, however, are generally not eigenstates of the spin operator ${\hat{S}}^2$. Even for simple cases where the excitation vector is expected to be, for example, a triplet state, the value of $⟨{\hat{S}}^2⟩$may be found to differ from 2.00; this difference is called ‘spin contamination’. The expectation values $⟨{\hat{S}}^2⟩$must be computed for each excitation vector, to assist with the characterization of the particular excitation and to determine the amount of spin contamination of the state. Our aim is to provide for the first time in the SF methods literature a comprehensive resource on the derivation of the formulas for $⟨{\hat{S}}^2⟩$as well as its computational implementation. After a brief discussion of the theory of the SF Bethe–Salpeter equation (BSE) and some examples further illustrating the need for calculating $⟨{\hat{S}}^2⟩$, we present the derivation for the general equation for computing $⟨{\hat{S}}^2⟩$with the eigenvectors from an SF-BSE calculation, how it is implemented in a Python script, and timing information on how this calculation scales with the size of the SF-BSE Hamiltonian. 

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3. The metastable Q ³ Δ ₂ state of ThO: a new resource for the ACME electron EDM search

   https://doi.org/10.1088/1367-2630/ab6a3a  

   Wu, X.; Han, Z.; Chow, J.; Ang, D. G.; Meisenhelder, C.; Panda, C. D.; West, E. P.; Gabrielse, G.; Doyle, J. M.; DeMille, D. (February 2020, New Journal of Physics)

   Abstract The best upper limit for the electron electric dipole moment was recently set by the ACME collaboration. This experiment measures an electron spin-precession in a cold beam of ThO molecules in their metastable $H{(}^3{\mathrm{\Delta }}_1)$state. Improvement in the statistical and systematic uncertainties is possible with more efficient use of molecules from the source and better magnetometry in the experiment, respectively. Here, we report measurements of several relevant properties of the long-lived $Q{(}^3{\mathrm{\Delta }}_2)$state of ThO, and show that this state is a very useful resource for both these purposes. TheQstate lifetime is long enough that its decay during the time of flight in the ACME beam experiment is negligible. The large electric dipole moment measured for theQstate, giving rise to a large linear Stark shift, is ideal for an electrostatic lens that increases the fraction of molecules detected downstream. The measured magnetic moment of theQstate is also large enough to be used as a sensitive co-magnetometer in ACME. Finally, we show that theQstate has a large transition dipole moment to the $C{(}^1{\mathrm{\Pi }}_1)$state, which allows for efficient population transfer between the ground state $X{(}^1{\mathrm{\Sigma }}^{+})$and theQstate via $X-C-Q$Stimulated Raman Adiabatic Passage (STIRAP). We demonstrate 90 % STIRAP transfer efficiency. In the course of these measurements, we also determine the magnetic moment ofCstate, the $X\to C$transition dipole moment, and branching ratios of decays from theCstate. 

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4. Global existence and singularity formation for the generalized Constantin–Lax–Majda equation with dissipation: the real line vs. periodic domains

   https://doi.org/10.1088/1361-6544/ad140c  

   Ambrose, David M; Lushnikov, Pavel M; Siegel, Michael; Silantyev, Denis A (December 2023, Nonlinearity)

   Abstract The question of global existence versus finite-time singularity formation is considered for the generalized Constantin–Lax–Majda equation with dissipation $-{\mathrm{\Lambda }}^{\sigma }$, where $\widehat{{\mathrm{\Lambda }}^{\sigma }}=|k{|}^{\sigma }$, both for the problem on the circle $x\in [-\pi ,\pi ]$and the real line. In the periodic geometry, two complementary approaches are used to prove global-in-time existence of solutions for $\sigma \text{⩾}1$and all real values of an advection parameterawhen the data is small. We also derive new analytical solutions in both geometries whena = 0, and on the real line when $a=1/2$, for various values ofσ. These solutions exhibit self-similar finite-time singularity formation, and the similarity exponents and conditions for singularity formation are fully characterized. We revisit an analytical solution on the real line due to Schochet fora = 0 andσ = 2, and reinterpret it terms of self-similar finite-time collapse. The analytical solutions on the real line allow finite-time singularity formation for arbitrarily small data, even for values ofσthat are greater than or equal to one, thereby illustrating a critical difference between the problems on the real line and the circle. The analysis is complemented by accurate numerical simulations, which are able to track the formation and motion of singularities in the complex plane. The computations validate and build upon the analytical theory. 

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5. Asymptotics of noncolliding q-exchangeable random walks

   https://doi.org/10.1088/1751-8121/acedda  

   Petrov, Leonid; Tikhonov, Mikhail (August 2023, Journal of Physics A: Mathematical and Theoretical)

   Abstract We consider a process of noncollidingq-exchangeable random walks on $\mathbb{Z}$making steps 0 (‘straight’) and −1 (‘down’). A single random walk is calledq-exchangeable if under an elementary transposition of the neighboring steps $(\text{down},\text{straight})\to (\text{straight},\text{down})$the probability of the trajectory is multiplied by a parameter $q\in (0,1)$. Our process ofmnoncollidingq-exchangeable random walks is obtained from the independentq-exchangeable walks via the Doob’sh-transform for a nonnegative eigenfunctionh(expressed via theq-Vandermonde product) with the eigenvalue less than 1. The system ofmwalks evolves in the presence of an absorbing wall at 0. The repulsion mechanism is theq-analogue of the Coulomb repulsion of random matrix eigenvalues undergoing Dyson Brownian motion. However, in our model, the particles are confined to the positive half-line and do not spread as Brownian motions or simple random walks. We show that the trajectory of the noncollidingq-exchangeable walks started from an arbitrary initial configuration forms a determinantal point process, and express its kernel in a double contour integral form. This kernel is obtained as a limit from the correlation kernel ofq-distributed random lozenge tilings of sawtooth polygons. In the limit as $m\to \mathrm{\infty }$, $q=e^{-\gamma /m}$withγ > 0 fixed, and under a suitable scaling of the initial data, we obtain a limit shape of our noncolliding walks and also show that their local statistics are governed by the incomplete beta kernel. The latter is a distinguished translation invariant ergodic extension of the two-dimensional discrete sine kernel. 

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