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The use of 3D hydrodynamical simulations of stellar surface convection for model atmospheres is computationally expensive. Although these models have been available for quite some time, their use is limited because of the lack of extensive…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Rigorous coupled-channel quantum scattering calculations on molecular collisions in external fields are computationally demanding due to the need to account for a large number of coupled channels and multiple total angular momenta $J$ of…
Combined frequency-resolved techniques are suitable to study electrochromic (EC) materials. We present an experimental setup for simultaneous electrochemical and color impedance studies of EC systems in transmission mode and estimate its…
Three types of BaTiO3 core - amorphous nano-shell composite ceramics were processed from the same core-shell powder by standard sintering, spark-plasma sintering and two-step sintering techniques and characterized by XRD, HRSEM and…
We measure the 3PCF of 300 halo catalogs from the Minerva simulations covering a total volume of $~1000 h^{-3} \mathrm{Gpc}^3$. Each 3PCF measurement includes all possible triangular configurations with sides between 20 and…
Differential equations may possess coefficients that vary on a spectrum of scales. Because coefficients are typically multiplicative in real space, they turn into convolution operators in spectral space, mixing all wavenumbers. However, in…
With a finite amount of measurement data acquired in variational quantum algorithms, the statistical benefits of several optimized numerical estimation schemes, including the scaled parameter-shift (SPS) rule and finite-difference (FD)…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Calculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare…
The requirements for accurate numerical simulation are increasing constantly. Modern high precision physics experiments now exceed the achievable numerical accuracy of standard commercial and scientific simulation tools. One example are…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
We present a novel scattering emulator utilizing the complex scaling method to enhance nuclear reaction analysis. This approach leverages a single set of reduced bases, allowing for efficient and simultaneous emulation across multiple…
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures,…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
In order to realize fault-tolerant quantum computation, tight evaluation of error threshold under practical noise models is essential. While non-Clifford noise is ubiquitous in experiments, the error threshold under non-Clifford noise…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
Accurate Hessian spectra of foundation models have remained out of reach, leading most prior work to rely on small models or strong structural approximations. We show that faithful spectral analysis of the true Hessian is tractable at…