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Benchmarks shape scientific conclusions about model capabilities and steer model development. This creates a feedback loop: stronger benchmarks drive better models, and better models demand more discriminative benchmarks. Ensuring benchmark…

Using continuum extrapolated lattice data we trace a family of running couplings in three-flavour QCD over a large range of scales from about 4 to 128 GeV. The scale is set by the finite space time volume so that recursive finite size…

This paper studies the problem of parameter estimation in resonant, acoustic fluid-structure interaction problems over a wide frequency range. Problems with multiple resonances are known to be subjected to local minima, which represents a…

Multivariate spatial field data are increasingly common and whose modeling typically relies on building cross-covariance functions to describe cross-process relationships. An alternative viewpoint is to model the matrix of spectral…

The precise tuning required to observe critical phenomena in gravitational collapse poses a challenge for most numerical codes. First, threshold estimation searches may be obstructed by the appearance of coordinate singularities, indicating…

Wearable devices permit the continuous monitoring of biological processes, such as blood glucose metabolism, and behavior, such as sleep quality and physical activity. The continuous monitoring often occurs in epochs of 60 seconds over…

This work is concerned with the rigorous analysis on the Generalized Multiscale Finite Element Methods (GMsFEMs) for elliptic problems with high-contrast heterogeneous coefficients. GMsFEMs are popular numerical methods for solving flow…

In this paper, low-order models of the frequency and voltage response of mixed-generation, low-inertia systems are presented. These models are unique in their ability to efficiently and accurately model frequency and voltage dynamics…

Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…

We calculate the lattice dispersion relation for three dimensional simulations of scalar fields. We argue that the mode frequency of scalar fields on the lattice should not be treated as a function of the magnitude of its wavevector but…

The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form…

We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate…

Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…

The present investigation focuses on the improvement of the accuracy of the description of binding energies within moderately sized fermionic basis. Using the solutions corresponding to infinite fermionic basis it was shown that in the case…

Harmonic generation in underdense spatially homogeneous plasma is generally expected to be inefficient: in an unmagnetized uniform plasma the fundamental and its harmonics cannot be phase-matched, resulting in third-harmonic generation…

During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…

Progress in both Machine Learning (ML) and Quantum Chemistry (QC) methods have resulted in high accuracy ML models for QC properties. Datasets such as MD17 and WS22 have been used to benchmark these models at some level of QC method, or…

Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…

This paper generalises the hybrid power spectrum estimator developed in Efstathiou (2004a) to the estimation of polarization power spectra of the cosmic microwave background radiation. The hybrid power spectrum estimator is unbiased and we…

Structured metamaterials are at the core of extensive research, promising for acoustic and thermal engineering. Nevertheless, the computational cost required for correctly simulating large systems imposes to use a continuous model to…