Related papers: Cu/Ag EAM Potential Optimized for Heteroepitaxial …
This paper investigates the combined benefits of full-duplex (FD) and cell-free massive multiple-input multipleoutput (CF-mMIMO), where a large number of distributed access points (APs) having FD capability simultaneously serve numerous…
This paper considers the downlink of a cache-enabled fog radio access network (F-RAN) with limited fronthaul capacity, where user association (UA), data delivery rate (DDR) and signal precoding are jointly optimized. We formulate a…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentials for the bcc Fe, the number of the available potentials…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
Calculations of the potential energy surface for tracer Ga and In adatoms above three GaAs (111)A surface reconstructions are presented in order to understand the growth conditions required to form axial heterostructures in GaAs/InGaAs…
A novel design procedure for practical hierarchical distribution matchers (HiDMs) in probabilistically shaped constellation systems is presented. The proposed approach enables the determination of optimal parameters for any target…
Ensemble-based quantum memories are key to developing multiplexed quantum repeaters, able to overcome the intrinsic rate limitation imposed by finite communication times over long distances. Rare-earth ion doped crystals are main candidates…
Ultra-massive multiple-input multiple-output (UM-MIMO) technology is a key enabler for 6G networks, offering exceptional high data rates in millimeter-wave (mmWave) and Terahertz (THz) frequency bands. The deployment of large antenna arrays…
Reward fine-tuning has become a common approach for aligning pretrained diffusion and flow models with human preferences in text-to-image generation. Among reward-gradient-based methods, Adjoint Matching (AM) provides a principled…
Despite the immense potential of Dual Single-Atom Compounds (DSACs), the challenges in their synthesis process, including complexity, stability, purity, and scalability, remain primary concerns in current research. Here, we present a…
The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
Optimization of functionally graded metamaterial arrays with a high dimensional and continuous geometric design space is cumbersome and could be accelerated via machine learning tools. Mechanical metamaterials can manipulate acoustic or…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We introduce Effective Atom Theory (EAT), a framework that transforms combinatorial materials design into a smooth, gradient-driven optimization within density functional theory (DFT). Atoms are represented as probabilistic mixtures of…
We calculate interdiffusion coefficients in a two-component, weakly or strongly coupled ion plasma (gas or liquid, composed of two ion species immersed into a neutralizing electron background). We use an effective potential method proposed…
In multicell massive multiple-input multiple-output (MIMO) non-orthogonal multiple access (NOMA) networks, base stations (BSs) with multiple antennas deliver their radio frequency energy in the downlink, and Internet-of-Things (IoT) devices…