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Actuating the acoustic resonance modes of a microfluidic device containing suspended particles (e.g., cells) allows for the manipulation of their individual positions. In this work, we investigate how the number of resonance modes $M$…
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations…
We propose new compressive parameter estimation algorithms that make use of polar interpolation to improve the estimator precision. Our work extends previous approaches involving polar interpolation for compressive parameter estimation in…
Solid-state elastic-wave phonons are a promising platform for a wide range of quantum information applications. An outstanding challenge and enabling capability in harnessing phonons for quantum information processing is achieving strong…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
The advancement of artificial intelligence demands flexible multimodal data processing with high throughput and energy efficiency. Photonic integrated circuits (PIC) has demonstrated promising potentials in terms of low latency and low…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
In the aim of reducing the computational cost of the resolution of parameter-dependent eigenvalue problems, a model order reduction (MOR) procedure is proposed. We focus on the case of non-self-adjoint generalized eigenvalue problems, such…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We introduce a computational framework leveraging universal machine learning interatomic potentials (MLIPs) to dramatically accelerate the calculation of photoluminescence (PL) spectra of atomic or molecular emitters with ab initio…
For a large class of orthogonal basis functions, there has been a recent identification of expansion methods for computing accurate, stable approximations of a quantity of interest. This paper presents, within the context of uncertainty…
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
Many steady-state problems in power systems, including rectangular power-voltage formulations of optimal power flows in the alternating-current model (ACOPF), can be cast as polynomial optimisation problems (POP). For a POP, one can derive…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
An efficient plasma compression scheme by azimuthally-polarized (AP) light is proposed. An AP light possesses a donut-like intensity pattern, enabling it to compress and accelerate ions toward the optical axis across a wide range of…
We present a fast and approximate multifrontal solver for large-scale sparse linear systems arising from finite-difference, finite-volume or finite-element discretization of high-frequency wave equations. The proposed solver leverages the…
Systematic errors are inevitable in most measurements performed in real life because of imperfect measurement devices. Reducing systematic errors is crucial to ensuring the accuracy and reliability of measurement results. To this end,…
The accurate computation of non-linear optical properties (NLOPs) in large polymers requires accounting for electronic correlation effects with a reasonable computational cost. The Random Phase Approximation (RPA) used in the adiabatic…