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Electromagnetic theory is central to physics. An undergraduate major in physics typically takes a semester or a year of electromagnetic theory as a junior or senior, and a graduate student in physics typically takes an additional semester or year at a more advanced level. In fall 2023, the author taught his undergraduate electricity and magnetism class using numerical methods in Haskell in parallel with traditional analytical methods. This article describes what functional programming has to offer to physics in general, and electromagnetic theory in particular. We give examples from vector calculus, the mathematical language in which electromagnetic theory is expressed, and electromagnetic theory itself., Comment: In Proceedings TFPIE 2024, arXiv:2407.06355

The Submillimeter Array (SMA) is an array of 8 antennas operating at millimeter and submillimeter wavelengths on Maunakea, Hawaii, operated by the Smithsonian Astrophysical Observatory and Academia Sinica Institute of Astronomy and Astrophysics, Taiwan. Over the past several years, we have been preparing a major upgrade to the SMA that will replace the aging original receiver cryostats and receiver cartridges with all new cryostats and new 230 and 345 GHz receiver designs. This wideband upgrade (wSMA) will also include significantly increased instantaneous bandwidth, improved sensitivity, and greater capabilities for dual frequency observations. In this paper, we will describe the wSMA receiver upgrade and status, as well as the future upgrades that will be enabled by the deployment of the wSMA receivers., Comment: To be published in the proceedings of SPIE Astronomical Telescopes + Instrumentation 2024, paper number 13096-122

The search for the polarized imprint of primordial gravitational waves in the cosmic microwave background (CMB) as direct evidence of cosmic inflation requires exquisite sensitivity and control over systematics. The next-generation CMB-S4 project intends to improve upon current-generation experiments by deploying a significantly greater number of highly-sensitive detectors, combined with refined instrument components based on designs from field-proven instruments. The Precursor Small Aperture Telescope (PreSAT) is envisioned as an early step to this next generation, which will test prototype CMB-S4 components and technologies within an existing BICEP Array receiver, with the aim of enabling full-stack laboratory testing and early risk retirement, along with direct correlation of laboratory component-level performance measurements with deployed system performance. The instrument will utilize new 95/155GHz dichroic dual-linear-polarization prototype detectors developed for CMB-S4, cooled to 100mK via the installation of an adiabatic demagnetization refrigerator, along with a prototype readout chain and prototype optics manufactured with wide-band anti-reflection coatings. The experience gained by integrating, deploying, and calibrating PreSAT will also help inform planning for CMB-S4 small aperture telescope commissioning, calibration, and operations well in advance of the fabrication of CMB-S4 production hardware., Comment: 12 pages, 4 figures, submitted to Proc. SPIE

We assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically representative. The most rigorous scheme is based on the time-dependent variational principle (TDVP); it leads to realistic behaviour of the center and width of a wave packet in all investigated regimes. Two other approximate schemes, Heller's and the extended semiclassical ones, demonstrate various aberrations. Heller's scheme does not properly account for various zero-point energy-related effects, is unable to predict tunneling, and more importantly, exhibits completely nonphysical unbound width oscillations. The extended semiclassical scheme, which was developed to address some of the shortcomings of the Heller counterpart, demonstrates another unphysical behaviour: self-trapping of a trajectory in both Morse and double-well potentials. We conclude that only the TDVP-based scheme is suitable for problem-free dynamical simulations. This, however, raises the question of how to utilize it efficiently in high-dimensional systems., Comment: 11 pages, 8 figures

A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global harmonic approximation (GHA) is fitted using kernel ridge regression -- this is a $\Delta$-machine learning approach. The training set consists of energy differences between ab initio electronic energies and values given by the GHA. The learned potential is subsequently used to propagate a single thawed GWP using the time-dependent variational principle to compute the autocorrelation function, which provides direct access to vibronic spectra via its Fourier transform. We applied the developed method to simulate the photoelectron spectrum of ammonia and found excellent agreement between theoretical and experimental spectra. We show that fitting the anharmonic corrections requires a smaller training set as compared to fitting total electronic energies. We also demonstrate that our approach allows to reduce the dimensionality of the nuclear space used to scan the PES when constructing the training set. Thus, only the degrees of freedom associated with large amplitude motions need to be treated with $\Delta$-machine learning, which paves a way for reliable simulations of vibronic spectra of large floppy molecules., Comment: 12 pages, 3 figures

The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consider the classical simulation of the iterative Qubit Coupled Cluster (iQCC) ansatz. To this end, we implement a multi-threaded sparse wave function simulator and simulate iQCC circuits with up to 80 qubits and 980 entanglers to compare our results to experimental values and previous approximate simulations. In contrast to previous iQCC simulations, e.g., for computing the emission spectra of a phosphorescent emitting material, our approach features a variational guarantee, such that the resulting energies are true upper bounds on the exact energies. Additionally, our method is two orders of magnitude more memory-efficient, because it does not store the transformed Hamiltonians. Our theoretical analysis also enables the construction of ans\"atze with a limited number of nonzero amplitudes, for which our simulator can obtain exact results. This will allow one to generate complex benchmarking instances for future NISQ quantum computers and simulators.

Very long baseline interferometry (VLBI) provides the highest-resolution images in astronomy. The sharpest resolution is nominally achieved at the highest frequencies, but as the observing frequency increases so too does the atmospheric contribution to the system noise, degrading the sensitivity of the array and hampering detection. In this paper, we explore the limits of high-frequency VLBI observations using ngehtsim, a new tool for generating realistic synthetic data. ngehtsim uses detailed historical atmospheric models to simulate observing conditions, and it employs heuristic visibility detection criteria that emulate single- and multi-frequency VLBI calibration strategies. We demonstrate the fidelity of ngehtsim's predictions using a comparison with existing 230 GHz data taken by the Event Horizon Telescope (EHT), and we simulate the expected performance of EHT observations at 345 GHz. Though the EHT achieves a nearly 100% detection rate at 230 GHz, our simulations indicate that it should expect substantially poorer performance at 345 GHz; in particular, observations of M87 at 345 GHz are predicted to achieve detection rates of $\lesssim$20% that may preclude imaging. Increasing the array sensitivity through wider bandwidths and/or longer integration times -- as enabled through, e.g., the simultaneous multi-frequency upgrades envisioned for the next-generation EHT -- can improve the 345 GHz prospects and yield detection levels that are comparable to those at 230 GHz. M87 and Sgr A* observations carried out in the atmospheric window around 460 GHz could expect to regularly achieve multiple detections on long baselines, but analogous observations at 690 and 875 GHz consistently obtain almost no detections at all., Comment: 29 pages, 12 figures, accepted for publication in ApJ

The Transiting Exoplanet Survey Satellite (TESS) provides a continuous suite of new planet candidates that need confirmation and precise mass determination from ground-based observatories. This is the case for the G-type star TOI-1710, which is known to host a transiting sub-Saturn planet ($\mathrm{M_p}=$28.3$\pm$4.7$\mathrm{M}_\oplus$) in a long-period orbit (P=24.28\,d). Here we combine archival SOPHIE and new and archival HARPS-N radial velocity data with newly available TESS data to refine the planetary parameters of the system and derive a new mass measurement for the transiting planet, taking into account the impact of the stellar activity on the mass measurement. We report for TOI-1710b a radius of $\mathrm{R_p}$$=$5.15$\pm$0.12$\mathrm{R}_\oplus$, a mass of $\mathrm{M_p}$$=$18.4$\pm$4.5$\mathrm{M}_\oplus$, and a mean bulk density of $\rho_{\rm p}$$=$0.73$\pm$0.18$\mathrm{g \, cm^{-3}}$, which are consistent at 1.2$\sigma$, 1.5$\sigma$, and 0.7$\sigma$, respectively, with previous measurements. Although there is not a significant difference in the final mass measurement, we needed to add a Gaussian process component to successfully fit the radial velocity dataset. This work illustrates that adding more measurements does not necessarily imply a better mass determination in terms of precision, even though they contribute to increasing our full understanding of the system. Furthermore, TOI-1710b joins an intriguing class of planets with radii in the range 4-8 $\mathrm{R}_\oplus$ that have no counterparts in the Solar System. A large gaseous envelope and a bright host star make TOI-1710b a very suitable candidate for follow-up atmospheric characterization., Comment: Accepted for publication in A&A. 21 pages, 14 figures

The Cellular Potts Model (CPM) is a widely used simulation paradigm for systems of interacting cells that has been used to study scenarios ranging from plant development to morphogenesis, tumour growth and cell migration. Despite their wide use, CPM simulations are considered too computationally intensive for three-dimensional (3D) models at organ scale. CPMs have been difficult to parallelise because of their inherently sequential update scheme. Here, we present a Graphical Processing Unit (GPU)-based parallelisation scheme that preserves local update statistics and is up to 3-4 orders of magnitude faster than serial implementations. We show several examples where our scheme preserves simulation behaviors that are drastically altered by existing parallelisation methods. We use our framework to construct tissue-scale models of liver and lymph node environments containing millions of cells that are directly based on microscopy-imaged tissue structures. Thus, our GPU-based CPM framework enables in silico studies of multicellular systems of unprecedented scale., Comment: 29 pages, 11 figures, 3 tables

Several planetary formation models have been proposed to explain the observed abundance and variety of compositions of super-Earths and mini-Neptunes. In this context, multitransiting systems orbiting low-mass stars whose planets are close to the radius valley are benchmark systems, which help to elucidate which formation model dominates. We report the discovery, validation, and initial characterization of one such system, TOI-2096, composed of a super-Earth and a mini-Neptune hosted by a mid-type M dwarf located 48 pc away. We first characterized the host star by combining different methods. Then, we derived the planetary properties by modeling the photometric data from TESS and ground-based facilities. We used archival data, high-resolution imaging, and statistical validation to support our planetary interpretation. We found that TOI-2096 corresponds to a dwarf star of spectral type M4. It harbors a super-Earth (R$\sim1.2 R_{\oplus}$) and a mini-Neptune (R$\sim1.90 R_{\oplus}$) in likely slightly eccentric orbits with orbital periods of 3.12 d and 6.39 d, respectively. These orbital periods are close to the first-order 2:1 mean-motion resonance (MMR), which may lead to measurable transit timing variations (TTVs). We computed the expected TTVs amplitude for each planet and found that they might be measurable with high-precision photometry delivering mid-transit times with accuracies of $\lesssim$2 min. Moreover, measuring the planetary masses via radial velocities (RVs) is also possible. Lastly, we found that these planets are among the best in their class to conduct atmospheric studies using the James Webb Space Telescope (JWST). The properties of this system make it a suitable candidate for further studies, particularly for mass determination using RVs and/or TTVs, decreasing the scarcity of systems that can be used to test planetary formation models around low-mass stars., Comment: 25 pages, 21 figures. Aceptted for publication in Astronomy & Astrophysics

We present an efficient method for construction of a fully anti-commutative set of Pauli generators (elements of the Pauli group) from a commutative set of operators that are composed exclusively from Pauli $\hat x_i$ operators (purely X generators) and sorted by an associated numerical measure, such as absolute energy gradients. Our approach uses the Gauss-Jordan elimination applied to a binary matrix that encodes the set of X generators to bring it to the reduced row echelon form, followed by the construction of an anti-commutative system in a standard basis by means of a modified Jordan-Wigner transformation and returning to the original basis. The algorithm complexity is linear in the size of the X set and quadratic in the number of qubits. The resulting anti-commutative sets are used to construct the qubit coupled cluster Ansatz with involutory linear combinations of anti-commuting Paulis (QCC-ILCAP) proposed in [J. Chem. Theory Comput. 2021, 17, 1, 66-78]. We applied the iterative qubit coupled cluster method with the QCC-ILCAP Ansatz to calculations of ground-state potential energy curves for symmetric stretching of the water molecule (36 qubits) and dissociation of N$_2$ (56 qubits).

Two difficulties associated with the computations of thermal vibrational correlation functions are discussed. The first one is the lack of a well-behaved expression that is valid at both high-temperature and $T \to 0$ K limits. Specifically, if the partition function and the propagator are considered separately, then thermal vibrational correlation functions may have an indeterminate form 0/0 in the limit $T \to 0$ K. This difficulty is resolved when the partition function and the propagator are jointly considered in the harmonic approximation, which allows a problematic term that emanates from the zero-point energy to be cancelled out thereby producing a thermal correlation function with a determinate form in $T \to 0$ K limit. The second difficulty is related to the multivaluedness of the vibrational correlation function. We show numerically that an improper selection of branch leads to discontinuities in the computed correlation function and an incorrect vibronic spectra. We propose a phase tracking procedure that ensures continuity of both real and imaginary parts of the correlation function to recover the correct spectra. We support our findings by simulating the UV-vis absorption spectra of pentacene at 4 K and benzene at 298 K. Both are found to be in good agreement with their experimental counterparts.

Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for higher accuracy, but there has not yet been a convincing demonstration that quantum methods are competitive with existing classical methods at scale. Here we apply the iterative qubit coupled cluster (iQCC) method on classical hardware to the calculation of the $T_1 \to S_0$ transition energies in nine phosphorescent iridium complexes, to determine if quantum simulations have any advantage over traditional computing methods. Phosphorescent iridium complexes are integral to the widespread commercialization of organic light-emitting diode (OLED) technology, yet accurate computational prediction of their emission energies remains a challenge. Our simulations would require a gate-based quantum computer with a minimum of 72 fully-connected and error-corrected logical qubits. Since such devices do not yet exist, we demonstrate the iQCC quantum method using a special purpose quantum simulator on classical hardware. The results are compared to a selection of common density-functional theory (DFT) functionals (B3LYP, CAM-B3LYP, LC-wHPBE), ab initio methods (HF and MP2), and experimental data. The iQCC quantum method is found to match the accuracy of the fine-tuned DFT functionals, has a better Pearson correlation coefficient, and still has considerable potential for systematic improvement. Based on these results, we anticipate that the iQCC quantum method will have the required accuracy to design organometallic complexes when deployed on emerging quantum hardware., Comment: Supplementary is added