Related papers: Cu/Ag EAM Potential Optimized for Heteroepitaxial …
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation,…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
PET requires accurate, precise, and efficient scatter correction techniques. Conventional scatter estimation typically relies on tail-fitted single-scatter simulation (SSS) strategy. However, the accuracy of tail-fitted SSS is limited, for…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
To obtain high-quality positron emission tomography (PET) scans while reducing radiation exposure to the human body, various approaches have been proposed to reconstruct standard-dose PET (SPET) images from low-dose PET (LPET) images. One…
Discrete affine Fourier transform spread affine frequency division multiplexing (DAFT-s-AFDM) is a promising waveform for integrated sensing and communication (ISAC) due to its low peak-to-average power ratio, robustness to Doppler shifts,…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
Cell-free massive MIMO (CF-mMIMO) provides wireless connectivity for a large number of user equipments (UEs) using access points (APs) distributed across a wide area with high spectral efficiency (SE). The energy efficiency (EE) of the…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Mobile edge caching (MEC) has received much attention as a promising technique to overcome the stringent latency and data hungry requirements in the future generation wireless networks. Meanwhile, full-duplex (FD) transmission can…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
A model that describes self diffusion, island nucleation and film growth on FCC(001) metal substrates is presented. The parameters of the model are optimized to describe Cu diffusion on Cu(001), by comparing activation energy barriers to a…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…
This paper proposes an anti-interference affine frequency division multiplexing (AFDM) system to ensure reliability and resource efficiency under malicious high-power interference originating from adversarial devices in high-mobility…
Amplitude damping (AD) channels are good models for many physical scenarios, and so the development of protocols to discriminate between them is an important task in quantum information science. It is therefore important to bound the…