Related papers: Adaptively compressed exchange in LAPW
Measurements of electroweak precision observables at future electron-positron colliders, such as the CEPC, FCC-ee, and ILC, will be sensitive to physics at multi-TeV scales. To achieve this sensitivity, precise predictions for the Standard…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
Cryo-electron microscopy (cryo-EM) is an imaging modality that provides unique insights into the dynamics of proteins and other building blocks of life. The algorithmic challenge of jointly estimating the poses, 3D structure, and…
Lossless floating-point time series compression is crucial for a wide range of critical scenarios. Nevertheless, it is a big challenge to compress time series losslessly due to the complex underlying layouts of floating-point values. The…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
The Earth's subsurface is a cornerstone of modern society, providing essential energy resources like hydrocarbons, geothermal, and minerals while serving as the primary reservoir for $CO_2$ sequestration. However, full physics numerical…
The polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the polarizability operator generally scales…
Tensor Attention extends traditional attention mechanisms by capturing high-order correlations across multiple modalities, addressing the limitations of classical matrix-based attention. Meanwhile, Rotary Position Embedding…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
We investigate the electroweak precision constraints on the recently proposed Lee-Wick Standard Model at tree level. We analyze low energy, Z-pole (LEP1/SLC) and LEP2 data separately. We derive the exact tree level low energy and Z-pole…
In this paper, we propose Energy-efficient Adaptive Scheme for Transmission (EAST) in WSNs. EAST is IEEE 802.15.4 standard compliant. In this approach, open-loop is used for temperature-aware link quality estimation and compensation.…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Buildings rarely perform as designed/simulated and and there are numerous tangible benefits if this gap is reconciled. A new scientific yet pragmatic methodology - called Enhanced Parameter Estimation (EPE) - is proposed that allows…
We consider the fluctuations in atom number that occur within finite-sized measurement cells in a trapped Bose-Einstein condensate (BEC). This approximates the fluctuation measurements made in current experiments with finite resolution in…
Light-shifts are known to be an important limitation to the mid- and long-term fractional frequency stability of different types of atomic clocks. In this article, we demonstrate the experimental implementation of an advanced anti-light…
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semi-local functional inherited…
Modern large-scale machine learning applications require stochastic optimization algorithms to be implemented on distributed compute systems. A key bottleneck of such systems is the communication overhead for exchanging information across…
An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density…
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of important carbon structures at extended volume and energy…