相关论文: Adaptively compressed exchange in LAPW
Adaptive variational quantum algorithms arguably offer the best prospects for quantum advantage in the Noisy Intermediate-Scale Quantum era. Since the inception of the first such algorithm, the Adaptive Derivative-Assembled Problem-Tailored…
The FCC-ee aims to improve on electroweak precision measurements, with goals of 100 keV on the Z mass and width, and a fraction of MeV on the W mass. Compared to LEP, this implies a much improved knowledge of the centre-of-mass energy when…
Analog beamforming is an attractive and cost-effective solution to exploit the benefits of massive multiple-input-multiple-output systems, by requiring only one up/down-conversion chain. However, the presence of only one chain imposes a…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
The analysis of fields in periodic dielectric structures arise in numerous applications of recent interest, ranging from photonic bandgap (PBG) structures and plasmonically active nanostructures to metamaterials. To achieve an accurate…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
Mass-conservative reaction-diffusion systems have recently been proposed as a general framework to describe intracellular pattern formation. These systems have been used to model the conformational switching of proteins as they cycle from…
A data compression system capable of providing real-time streaming of high-resolution continuous point-on-wave (CPOW) and phasor measurement unit (PMU) measurements is proposed. Referred to as adaptive subband compression (ASBC), the…
Component Modal Synthesis (CMS) is a reduced order modelling method widely used for large-scale complex systems. It can effectively approximate system-level models through component synthesis, in which the repetitive geometrical components…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
The ALICE experiment will run with continuous readout at interaction rates of up to 50 kHz in Pb-Pb collisions during Run 3 of the LHC. In order to achieve this goal, a new data processing scheme and software are developed. This scheme…
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…
Federated Composite Optimization (FCO) has emerged as a promising framework for training models with structural constraints (e.g., sparsity) in distributed edge networks. However, simultaneously achieving communication efficiency and…
This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non-flat bottom topography. To enable the construction of the ES…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
Electroweak measurements performed with data taken at the electron-positron collider LEP at CERN from 1995 to 2000 are reported. The combined data set considered in this report corresponds to a total luminosity of about 3 fb$^{-1}$…
Accurate absolute binding free energy (ABFE) calculations can reduce the time and cost of identifying drug candidates from a diverse pool of molecules that may have been overlooked experimentally. These calculations typically employ…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…