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The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
This document describes a new package to compute high performance simulations of a module of superconducting accelerating cavities from the LLRF controller perspective. The reason to make a dedicated C++/Python package is to simulate all…
We introduce a computational framework to statistically infer thermophysical properties of any given wall from in-situ measurements of air temperature and surface heat fluxes. The proposed framework uses these measurements, within a…
Power Transfer Distribution Factors (PTDFs) play a crucial role in power grid security analysis, planning, and redispatch. Fast calculation of the PTDFs is therefore of great importance. In this paper, we present a non-approximative dual…
Feature caching approaches accelerate diffusion transformers (DiTs) by storing the output features of computationally expensive modules at certain timesteps, and exploiting them for subsequent steps to reduce redundant computations. Recent…
We present solidfmm, a highly optimised C++ library for the solid harmonics as they are needed in fast multipole methods. The library provides efficient, vectorised implementations of the translation operations M2M, M2L, and L2L, and is…
The objective of this paper is to improve the accuracy and robustness of optimal power flow (OPF) formulations for distribution systems modeled down to the low-voltage point of connection of individual buildings. An approach for addressing…
Communication efficiency is a widely recognised research problem in Federated Learning (FL), with recent work focused on developing techniques for efficient compression, distribution and aggregation of model parameters between clients and…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…
This paper presents a multiscale methodology for efficient unsteady conjugate heat transfer simulations. The solid domain is modelled by coupling a global representation of the temperature field, based on the eigenfunctions of the unsteady…
We provide a small C++ library with Mathematica and Python interfaces for computing thermal functions, defined $$ J_\text{B/F}(y^2) \equiv \Re \int_0^\infty x^2 \log\left[1 \mp e^{-\sqrt{x^2 + y^2}} \right] \,\text{d}x, $$ which appear in…
Effectively describing features for cross-modal remote sensing image matching remains a challenging task due to the significant geometric and radiometric differences between multimodal images. Existing methods primarily extract features at…
In this work, we design and analyze a novel, provably conditionally stable, weakly coupled partitioned scheme to solve the conjugate heat transfer (CHT) problem. We consider a model CHT problem consisting of linear advection-diffusion and…
Utilizing spherical harmonic (SH) domain has been established as the default method of obtaining continuity over space in head-related transfer functions (HRTFs). This paper concerns different variants of extending this solution by…
Within the framework of building energy assessment, this article proposes to use a derivative based sensitivity analysis of heat transfer models in a building envelope. Two, global and local, estimators are obtained at low computational…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
This paper is devoted to the efficient numerical solution of the Helmholtz equation in a two- or three-dimensional rectangular domain with an absorbing boundary condition (ABC). The Helmholtz problem is discretized by standard bilinear and…
This article presents a systematic method for designing time-varying Control Barrier Functions (CBF) composed of a time-invariant component and multiple time-dependent components, leveraging structural properties of the system dynamics. The…
Thermal Interface Materials (TIMs) are widely used in electronic packaging. Increasing power density and limited assembly space pose high demands on thermal management. Large cooling surfaces need to be covered efficiently. When joining the…