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The paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled as inverse-power laws with respect to the point-pair distance, and the complete body-body potential is obtained by pairwise summation (integration). Several exact new interaction laws are obtained, such as disk-plate and (in-plane) rectangle-rectangle for an arbitrary exponent, and disk-disk and rectangle-rectangle for van der Waals attraction. To balance efficiency and accuracy, additional approximate laws are proposed for disk-disk, point-cylinder, and disk-cylinder interactions. A brief numerical example illustrates the application of the pre-integrated Lennard-Jones disk-disk interaction potential for the interaction between elastic fibers.

Using the worldline quantum field theory formalism, we compute the radiation-reacted impulse, scattering angle, radiated energy and recoil of a classical black hole (or neutron star) scattering event at fifth post-Minkowskian and sub-leading self-force orders (5PM-1SF). This state-of-the-art four-loop computation employs advanced integration-by-parts and differential equation technology, and is considerably more challenging than the conservative 5PM-1SF counterpart. As compared with the conservative 5PM-1SF, in the radiation sector Calabi-Yau three-fold periods appear and contribute to the radiated energy and recoil observables. We give an extensive exposition of the canonicalization of the differential equations and provide details on boundary integrations, Feynman rules, and integration-by-parts strategies. Comparisons to numerical relativity are also performed., Comment: 26 pages, 7 figures

Protein function does not solely depend on structure but often relies on dynamical transitions between distinct conformations. Despite this fact, our ability to characterize or predict protein dynamics is substantially less developed compared to state-of-the-art protein structure prediction. Molecular simulations provide unique opportunities to study protein dynamics, but the timescales associated with conformational changes generate substantial challenges. Enhanced sampling algorithms with collective variables can greatly reduce the computational cost of sampling slow processes. However, defining collective variables suitable to enhance sampling of protein conformational transitions is non-trivial. Low-frequency vibrations have long been considered as promising candidates for collective variable but their identification so far relied on assumptions inherently invalid at low frequencies. We recently introduced an analysis of molecular vibrations that does not rely on such approximations and remains accurate at low frequencies. Here, we modified this approach to efficiently isolate low-frequency vibrations in proteins and applied it to a set of five proteins of varying complexity. We demonstrate that our approach is not only highly reproducible but results in collective variables that consistently enhance sampling of protein conformational transitions and associated free energy surfaces on timescales compatible with high throughput applications. This enables the efficient generation of protein conformational ensembles, which will be key for future prediction algorithms aiming beyond static protein structures.

A battery's open circuit voltage (OCV) curve can be seen as its electrochemical signature. Its shape and age-related shift provide information on aging processes and material composition on both electrodes. However, most OCV analyses have to be conducted in laboratories or specified field tests to ensure suitable data quality. Here, we present a method that reconstructs the OCV curve continuously over the lifetime of a battery using the operational data of home storage field measurements over eight years. We show that low-dynamic operational phases, such as the overnight household supply with electricity, are suitable for recreating quasi OCV curves. We apply incremental capacity analysis and differential voltage analysis and show that known features of interest from laboratory measurements can be tracked to determine degradation modes in field operation. The dominant degradation mode observed for the home storage systems under evaluation is the loss of lithium inventory, while the loss of active material might be present in some cases. We apply the method to lithium nickel manganese cobalt oxide (NMC), a blend of lithium manganese oxide (LMO) and NMC, and lithium iron phosphate (LFP) batteries. Field capacity tests validate the method., Comment: 17 pages, 10 Figures, 1 Table

Well-posedness and higher regularity of the heat equation with Robin boundary conditions in an unbounded two-dimensional wedge is established in an $L^{2}$-setting of monomially weighted spaces. A mathematical framework is developed which allows to obtain arbitrarily high regularity without a smallness assumption on the opening angle of the wedge. The challenging aspect is that the resolvent problem exhibits two breakings of the scaling invariance, one in the equation and one in the boundary condition.

Quantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states. This work focuses on hybrid quantum-classical algorithms for near-term quantum devices, combining the quantum linear response (qLR) method with a polarizable embedding (PE) environment. We employ the self-consistent operator manifold of quantum linear response (q-sc-LR) on top of a unitary coupled cluster (UCC) wave function in combination with a Davidson solver. The latter removes the need to construct the entire electronic Hessian, improving computational efficiency when going towards larger molecules. We introduce a new superposition-state-based technique to compute Hessian-vector products and show that this approach is more resilient towards noise than our earlier gradient-based approach. We demonstrate the performance of the PE-UCCSD model on systems such as butadiene and para-nitroaniline in water and find that PE-UCCSD delivers comparable accuracy to classical PE-CCSD methods on such simple closed-shell systems. We also explore the challenges posed by hardware noise and propose simple error correction techniques to maintain accurate results on noisy quantum computers., Comment: 36 pages, 4 figures

This paper presents a topology optimization approach to design 2D contact-aided compliant mechanisms (CCMs) that can trace the desired output paths with more than one kink while experiencing self and/or external contacts. Such CCMs can be used as mechanical compliant switches. Hexagonal elements are used to parameterize the design domain. Negative circular masks are employed to remove material beneath them and generate rigid contact surfaces. Each mask is assigned five design variables. The first three decide the location and radius of the mask, whereas the last two determine the presence of the contact surface and its radius. To ensure continuity in contacting surfaces' normal, we employ a boundary smoothing scheme. The augmented Lagrange multiplier method is employed to incorporate self and mutual contact. An objective is formulated using the Fourier shape descriptors with the permitted resource constraint. The hill-climber optimization technique is utilized to update the design variables. An in-house code is developed for the entire process. To demonstrate the method's efficacy, a CCM is optimized with a two-kink path. The desired and obtained paths are compared., Comment: Accepted in iNCMDAO 2024 international conference

Using a mid-infrared quantum cascade laser and wavelength modulation absorption spectroscopy, we measure the frequencies of ro-vibrational transitions of N$_2$O in the 17 $\mu$m region with uncertainties below 5 MHz. These lines, corresponding to the bending mode of the molecule, can be used for calibration of spectrometers in this spectral region. We present a model for the lineshapes of absorption features in wavelength modulation spectroscopy that takes into account Doppler broadening, collisional broadening, saturation of the absorption, and lineshape distortion due to frequency and intensity modulation. Combining our data with previous measurements, we provide a set of spectroscopic parameters for several vibrational states of N$_2$O. The lines measured here fall in the same spectral region as a mid-infrared frequency reference that we are currently developing using trapped, ultracold molecules. With such a frequency reference, the spectroscopic methods demonstrated here have the potential to improve frequency calibration in this part of the spectrum.

We present parametric breadth-first search (PBFS), a new algorithm for solving the parametric minimum cut problem in a network with source-sink-monotone capacities. The objective is to find the set of breakpoints, i.e., the points at which the minimum cut changes. It is well known that this problem can be solved in the same asymptotic runtime as the static minimum cut problem. However, existing algorithms that achieve this runtime bound involve fairly complicated steps that are inefficient in practice. PBFS uses a simpler approach that discovers the breakpoints in ascending order, which allows it to achieve the desired runtime bound while still performing well in practice. We evaluate our algorithm on benchmark instances from polygon aggregation and computer vision. Polygon aggregation was recently proposed as an application for parametric minimum cut, but the monotonicity property has not been exploited fully. PBFS outperforms the state of the art on most benchmark instances, usually by a factor of 2-3. It is particularly strong on instances with many breakpoints, which is the case for polygon aggregation. Compared to the existing min-cut-based approach for polygon aggregation, PBFS scales much better with the instance size. On large instances with millions of vertices, it is able to compute all breakpoints in a matter of seconds.

ECG-gated cine imaging in breath-hold enables high-quality diagnostics in most patients, arrhythmia and inability to hold breath, however, can severely corrupt outcomes. Real-time cardiac MRI in free-breathing leverages robust and faster investigations regardless of these confounding factors. With the need for sufficient acceleration, adequate reconstruction methods, which transfer data into high quality images, are required. Undersampled spiral real-time acquisitions in free-breathing were conducted in a study with 16 healthy volunteers and 5 patients. Image reconstructions were performed using a novel score-based diffusion model, as well as a variational network and different compressed sensing approaches. The techniques were compared by means of an expert reader study, by calculating scalar metrics and difference images with respect to a segmented reference, and by a Bland-Altman analysis of cardiac functional parameters. In participants with irregular RR-cycles, spiral real-time acquisitions showed superior image quality with respect to the clinical reference standard. Reconstructions using the diffusion model, the variational network and l1-wavelets offered an overall comparable image quality, however sharpness was slightly increased by the diffusion approach. While slightly larger ejection fractions for the real-time acquisitions were exhibited with a bias of 1.6% for healthy subjects, differences in the data acquisition procedure resulted in uncertainties of 7.4%. The proposed real-time technique enables free-breathing acquisitions of spatio-temporal images with high-quality, covering the entire heart in less than one minute. Evaluation of the ejection fractions using the segmented reference can be significantly corrupted due to arrhythmias and averaging effects. Prolonged inference times of the diffusion model represent the main obstacle to overcome for clinical translation., Comment: 29 pages, 8 figures

A measurement of the double-spin asymmetry from electron-$^{3}$He scattering in the threshold region of two- and three-body breakup of $^{3}$He was performed at Jefferson Lab, for Q$^{2}$ values of 0.1 and 0.2 (GeV/$c$)$^{2}$. The results of this measurement serve as a stringent test of our understanding of few-body systems. When compared with calculations from plane wave impulse approximation and Faddeev theory, we found that the Faddeev calculations, which use modern nuclear potentials and prescriptions for meson-exchange currents, demonstrate an overall good agreement with data.

NEXCERA has been recently introduced as novel ceramic-based material for spacers of ultra-stable laser cavities with a zero-crossing coefficient of thermal expansion at room temperature. Brownian thermal noise currently limits the performance of these cavities, and the mechanical loss factor, a critical parameter in estimating this noise, remains unknown for NEXCERA. In this work, we investigate the mechanical loss factor of NEXCERA N117B at room temperature across different resonance frequencies using the Gentle Nodal Suspension technique. We measure a promising loss factor of $\phi = 1.89\times 10^{-5}$, indicating NEXCERA's potential for ultra-stable laser cavities. Based on these results, we calculate the thermal noise when NEXCERA is used as a spacer and compare its overall performance as a spacer material to widely used materials such as ULE and Zerodur, considering various substrate materials. Our findings suggest that NEXCERA is a strong candidate due to its lower thermal noise and reduced linear drift rate., Comment: 10 pages, 10 figures

A joint image reconstruction and segmentation approach based on disentangled representation learning was trained to enable cardiac cine MR imaging in real-time and under free-breathing. An exploratory feasibility study tested the proposed method in undersampled real-time acquisitions based on an in-house developed spiral bSSFP pulse sequence in eight healthy participants and five patients with intermittent atrial fibrillation. Images and predicted LV segmentations were compared to the reference standard of ECG-gated segmented Cartesian cine in repeated breath-holds and corresponding manual segmentation. On a 5-point Likert scale, image quality of the real-time breath-hold approach and Cartesian cine was comparable in healthy participants (RT-BH: 1.99 $\pm$ .98, Cartesian: 1.94 $\pm$ .86, p=.052), but slightly inferior in free-breathing (RT-FB: 2.40 $\pm$ .98, p<.001). In patients with arrhythmia, image quality from both real-time approaches was favourable (RT-BH: 2.10 $\pm$ 1.28, p<.001, RT-FB: 2.40 $\pm$ 1.13, p<.001, Cartesian: 2.68 $\pm$ 1.13). Intra-observer reliability was good (ICC=.77, 95%-confidence interval [.75, .79], p<.001). In functional analysis, a positive bias was observed for ejection fractions derived from the proposed model compared to the clinical reference standard (RT-BH mean EF: 58.5 $\pm$ 5.6%, bias: +3.47%, 95%-confidence interval [-.86, 7.79%], RT-FB mean: 57.9 $\pm$ 10.6%, bias: +1.45%, [-3.02, 5.91%], Cartesian mean: 54.9 $\pm$ 6.7%). The introduced real-time MR imaging technique is capable of acquiring high-quality cardiac cine data in 1-2 minutes without the need for ECG gating and breath-holds. It thus offers a promising alternative to the current clinical practice of segmented acquisition, with shorter scan times, higher patient comfort and increased robustness to arrhythmia and patient incompliance., Comment: Submitted to the Journal of Cardiovascular Magnetic Resonance

We present an axiomatic approach to combination theorems for various homological properties of groups and, more generally, of chain complexes. Examples of such properties include algebraic finiteness properties, $\ell^2$-invisibility, $\ell^2$-acyclicity, lower bounds for Novikov--Shubin invariants, and vanishing of homology growth. We introduce an algebraic version of Ab\'ert--Bergeron--Fr\k{a}czyk--Gaboriau's cheap rebuilding property that implies vanishing of torsion homology growth and admits a combination theorem. As an application, we show that certain graphs of groups with amenable vertex groups and elementary amenable edge groups have vanishing torsion homology growth., Comment: 39 pages, comments welcome

Research conducted previously has focused on either attitudes toward or behaviors associated with autonomous driving. In this paper, we bridge these two dimensions by exploring how attitudes towards autonomous driving influence behavior in an autonomous car. We conducted a field experiment with twelve participants engaged in non-driving related tasks. Our findings indicate that attitudes towards autonomous driving do not affect participants' driving interventions in vehicle control and eye glance behavior. Therefore, studies on autonomous driving technology lacking field tests might be unreliable for assessing the potential behaviors, attitudes, and acceptance of autonomous vehicles., Comment: 12 pages

Biomedical research increasingly relies on 3D cell culture models and AI-based analysis can potentially facilitate a detailed and accurate feature extraction on a single-cell level. However, this requires for a precise segmentation of 3D cell datasets, which in turn demands high-quality ground truth for training. Manual annotation, the gold standard for ground truth data, is too time-consuming and thus not feasible for the generation of large 3D training datasets. To address this, we present a novel framework for generating 3D training data, which integrates biophysical modeling for realistic cell shape and alignment. Our approach allows the in silico generation of coherent membrane and nuclei signals, that enable the training of segmentation models utilizing both channels for improved performance. Furthermore, we present a new GAN training scheme that generates not only image data but also matching labels. Quantitative evaluation shows superior performance of biophysical motivated synthetic training data, even outperforming manual annotation and pretrained models. This underscores the potential of incorporating biophysical modeling for enhancing synthetic training data quality.

The nitrogen-vacancy (NV) center in diamond is a promising candidate for various quantum applications, such as quantum sensing. High sensitivity in NV-based magnetic sensing requires a diamond sample with a high density of NV centers and a long electron spin dephasing time. In this work, we propose a systematic measurement method for determining the electron spin dephasing time of NV center ensembles and analyze the contributions to the dephasing time from various sources, including NV-NV interactions, strain distribution, $^{13}C$ nuclear spin, and P1 electron spin. We demonstrate the effectiveness of our method on a series of high-performance diamond samples and provide a comprehensive understanding of dephasing sources, enabling the optimization of NV-based quantum sensing applications.

The promise of quantum computing to circumvent the exponential scaling of quantum chemistry has sparked a race to develop chemistry algorithms for quantum architecture. However, most works neglect the quantum-inherent shot noise, let alone the effect of current noisy devices. Here, we present a comprehensive study of quantum linear response (qLR) theory obtaining spectroscopic properties on simulated fault-tolerant quantum computers and present-day near-term quantum hardware. This work introduces novel metrics to analyze and predict the origins of noise in the quantum algorithm, proposes an Ansatz-based error mitigation technique, and highlights the significant impact of Pauli saving in reducing measurement costs and noise. Our hardware results using up to cc-pVTZ basis set serve as proof-of-principle for obtaining absorption spectra on quantum hardware in a general approach with the accuracy of classical multi-configurational methods. Importantly, our results exemplify that substantial improvements in hardware error rates and measurement speed are necessary to lift quantum computational chemistry from proof-of-concept to an actual impact in the field.

In an era where personalized technology is increasingly intertwined with daily life, traditional eye-tracking systems and autofocal glasses face a significant challenge: the need for frequent, user-specific calibration, which impedes their practicality. This study introduces a groundbreaking calibration-free method for estimating focal depth, leveraging machine learning techniques to analyze eye movement features within short sequences. Our approach, distinguished by its innovative use of LSTM networks and domain-specific feature engineering, achieves a mean absolute error (MAE) of less than 10 cm, setting a new focal depth estimation accuracy standard. This advancement promises to enhance the usability of autofocal glasses and pave the way for their seamless integration into extended reality environments, marking a significant leap forward in personalized visual technology.

We study the properties of a cryogenic buffer gas source that uses a low temperature two-stage buffer gas cell to produce very slow beams of ytterbium monofluoride molecules. The molecules are produced by laser ablation inside the cell and extracted into a beam by a flow of cold helium. We measure the flux and velocity distribution of the beam as a function of ablation energy, helium flow rate, cell temperature, and the size of the gap between the first and second stages of the cell. We also compare the velocity distributions from one-stage and two-stage cells. The one-stage cell emits a beam with a speed of about 82 m s$^{-1}$ and a translational temperature of 0.63 K. The slowest beams are obtained using the two-stage cell at the lowest achievable cell temperature of 1.8 K. This beam has a peak velocity of 56 m s$^{-1}$ and a flux of $9 \times 10^9$ ground state molecules per steradian per pulse, with a substantial fraction at speeds below 40 m s$^{-1}$. These slow molecules can be decelerated further by radiation pressure slowing and then captured in a magneto-optical trap., Comment: 11 pages, 8 figures; Extra figure added and some improvements to the text throughout

Let M be a closed Riemannian manifold with Kazhdan fundamental group. It is well known that the Cheeger inequality yields a uniform waist inequality in codimension one for the finite covers of M. We show that the finite covers of M also satisfy a uniform waist inequality in codimension two., Comment: updated introduction; 14 pages

We consider the incompressible and stationary Stokes equations on an infinite two-dimensional wedge with non-scaling invariant Navier-slip boundary conditions. We prove well-posedness and higher regularity of the Stokes problem in a certain class of weighted Sobolev spaces. The novelty of this work is the occurrence of two different scalings in the boundary condition, which is not treated so far for the Stokes system in unbounded wedge-type domains. These difficulties are overcome by first constructing a variational solution in a second order weighted Sobolev space and subsequently proving higher regularity up to the tip of the wedge by employing an iterative scheme. We believe that this method can be used for other problems with variational structure and multiple scales.

We present a stable mixed isogeometric finite element formulation for geometrically and materially nonlinear beams in transient elastodynamics, where a Cosserat beam formulation with extensible directors is used. The extensible directors yield a linear configuration space incorporating constant in-plane cross-sectional strains. Higher-order (incompatible) strains are introduced to correct stiffness, whose additional degrees-of-freedom are eliminated by an element-wise condensation. Further, the present discretization of the initial director field leads to the objectivity of approximated strain measures, regardless of the degree of basis functions. For physical stress resultants and strains, we employ a global patch-wise approximation using B-spline basis functions, whose higher-order continuity enables to use much less degrees-of-freedom, compared to element-wise approximation. For time-stepping, we employ an implicit energy-momentum consistent scheme, which exhibits superior numerical stability in comparison to standard trapezoidal and mid-point rules. Several numerical examples are presented to verify the present method., Comment: 65 pages, 30 figures

The nuclear magnetic resonance (NMR) spectrum of spin-3/2 nuclei in a static magnetic field aligned with one of the electric field gradient (EFG) principal axes is developed analytically, based on fictitious spin-1/2 formalism. Compact closed-form expressions for the eigenstates and transitions frequencies, as well as the expectation value of the magnetic moment after resonant excitation, are derived. Emphasis is placed on defining and interpreting the associated Rabi frequencies, as a function of excitation direction and ellipticity. It is found transitions inherently fall into two subsets, depending on their sensitivity to excitation direction, with the Rabi frequency of one subset directly depending on the asymmetry of the EFG. A natural application is the study of Fe-based superconductors, whose antiferromagnetic ordering at low temperatures leads to a strong intrinsic magnetic field aligned with the EFG principal axes. Zero external-field NMR spectra, from powder samples of two such Fe-based superconductors, BaFe$_2$As$_2$ and CaFe$_2$As$_2$, are analyzed and exemplify the simplicity in extracting the internal magnetic field, the quadrupole coupling constant, and the EFG asymmetry parameter, which are important for studying magnetic ordering, structural properties, phase transitions, and NMR dynamics. Results compare favorably to conventional high-field NMR experiments done with the rotation of single crystals. Overall, the physical insights, afforded by the exact and concise expressions, will lead to ready interpretation of spin-3/2 spectra as well as precipitate new experimental directions.

Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available, namely naive, projected, self-consistent, and state-transfer. In the naive and projected parameterizations, the metric is not the identity, and we show that it depends on the redundant orbital rotations. This dependency may lead to divergences in the excitation energies for certain choices of the redundant orbital rotation parameters in an idealized noise-less setting. Further, this leads to significant variance when calculations include statistical noise from finite quantum sampling.

Understanding optical absorption in silicon nitride is crucial for cutting-edge technologies like photonic integrated circuits, nanomechanical photothermal infrared sensing and spectroscopy, and cavity optomechanics. Yet, the origin of its strong dependence on film deposition and fabrication process is not fully understood. This Letter leverages nanomechanical photothermal sensing to investigate optical extinction $\kappa_{\mathrm{ext}}$ at 632.8 nm wavelength in LPCVD SiN strings across a wide range of deposition-related tensile stresses ($200-850$ MPa). Measurements reveal a reduction in $\kappa_{\mathrm{ext}}$ from 10$^3$ to 10$^1$ ppm with increasing stress, correlated to variations in Si/N content ratio. Within the band-fluctuations framework, this trend indicates an increase of the energy bandgap with the stress, ultimately reducing absorption. Overall, this study showcases the power and simplicity of nanomechanical photothermal sensing for low absorption measurements, offering a sensitive, scattering-free platform for material analysis in nanophotonics and nanomechanics., Comment: Main text: 7 pages, 3 figures, 1 table Supporting Information: 4 pages, 4 figures, 1 table

We show how finiteness properties of a group and a subgroup transfer to finiteness properties of the Schlichting completion relative to this subgroup. Further, we provide a criterion when the dense embedding of a discrete group into the Schlichting completion relative to one of its subgroups induces an isomorphism in (continuous) cohomology. As an application, we show that the continuous cohomology of the Neretin group vanishes in all positive degrees., Comment: corrected formulation of Theorem 1.3

One of the central skills that language learners need to practice is speaking the language. Currently, students in school do not get enough speaking opportunities and lack conversational practice. Recent advances in speech technology and natural language processing allow for the creation of novel tools to practice their speaking skills. In this work, we tackle the first component of such a pipeline, namely, the automated speech recognition module (ASR), which faces a number of challenges: first, state-of-the-art ASR models are often trained on adult read-aloud data by native speakers and do not transfer well to young language learners' speech. Second, most ASR systems contain a powerful language model, which smooths out errors made by the speakers. To give corrective feedback, which is a crucial part of language learning, the ASR systems in our setting need to preserve the errors made by the language learners. In this work, we build an ASR system that satisfies these requirements: it works on spontaneous speech by young language learners and preserves their errors. For this, we collected a corpus containing around 85 hours of English audio spoken by learners in Switzerland from grades 4 to 6 on different language learning tasks, which we used to train an ASR model. Our experiments show that our model benefits from direct fine-tuning on children's voices and has a much higher error preservation rate than other models., Comment: Accepted at ACL 2024 Main Conference

The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this method for near-term quantum hardware using a truncated active space approximation with orbital rotation, named quantum linear response (qLR). In an effort to reduce the classic cost of this hybrid approach, we here derive and implement a reduced density matrix (RDM) driven approach of qLR. This allows for the calculation of spectral properties of moderately sized molecules with much larger basis sets than so far possible. We report qLR results for benzene and $R$-methyloxirane with a cc-pVTZ basis set and study the effect of shot noise on the valence and oxygen K-edge absorption spectra of H$_2$O in the cc-pVTZ basis.

We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space self-consistent-field (CASSCF) calculations and experimental results. We compute quadrupole coupling constants for ice VIII and ice IX. We find that the inclusion of the environment is crucial for obtaining results that match the experimental data. The calculations for ice VIII are within the experimental uncertainty for both CASSCF and VQE-SCF for oxygen and lie close to the experimental value for ice IX as well. With the VQE-SCF, which is based on an Adaptive Derivative-Assembled Problem-Tailored (ADAPT) ansatz, we find that the inclusion of the environment and the size of the different basis sets do not directly affect the gate counts. However, by including an explicit environment, the wavefunction and, therefore, the optimization problem becomes more complicated, which usually results in the need to include more operators from the operator pool, thereby increasing the depth of the circuit., Comment: 18 pages, 5 figures

We present a scalable scheme to achieve photon distillation, i.e. the preparation of a single photon with reduced indistinguishability error out of multiple imperfect photons, based on multiphoton interference in Fourier matrices. Our scheme achieves arbitrary error reduction in a single step, removing the need to concatenate multiple rounds of the protocol. Our scheme has resource costs linear in the error reduction, and a constant probability of success for arbitrary error reductions. We find that the scheme both raises the threshold of error correcting codes in photonic quantum computers, as well as reduces the resources required to construct a photonic quantum computer, making it highly promising for implementation in such devices., Comment: 13 pages, 11 figures. Related work in arXiv:2404.14217

We investigate the reconstruction of time series from dynamical networks that are partially observed. In particular, we address the extent to which the time series at a node of the network can be successfully reconstructed when measuring from another node, or subset of nodes, corrupted by observational noise. We will assume the dynamical equations of the network are known, and that the dynamics are not necessarily low-dimensional. The case of linear dynamics is treated first, and leads to a definition of observation error magnification factor (OEMF) that measures the magnification of noise in the reconstruction process. Subsequently, the definition is applied to nonlinear and chaotic dynamics. Comparison of OEMF for different target/observer combinations can lead to better understanding of how to optimally observe a network. As part of the study, a computational method for reconstructing time series from partial observations is presented and analyzed.

We derive a novel formulation for the interaction potential between deformable fibers due to short-range fields arising from intermolecular forces. The formulation improves the existing section-section interaction potential law for in-plane beams by considering an offset between interacting cross sections. The new law is asymptotically consistent, which is particularly beneficial for computationally demanding scenarios involving short-range interactions like van der Waals and steric forces. The formulation is implemented within a framework of rotation-free Bernoulli-Euler beams utilizing the isogeometric paradigm. The improved accuracy of the novel law is confirmed through thorough numerical studies. We apply the developed formulation to investigate the complex behavior observed during peeling and pull-off of elastic fibers interacting via the Lennard-Jones potential.