Related papers: Cu/Ag EAM Potential Optimized for Heteroepitaxial …
We present development of a genetic algorithm for fitting potential energy curves of diatomic molecules to experimental data. Our approach does not involve any functional form for fitting, which makes it a general fitting procedure. In…
Cell-free (CF) massive multiple-input-multiple-output (mMIMO) deployments are usually investigated with half-duplex nodes and high-capacity fronthaul links. To leverage the possible gains in throughput and energy efficiency (EE) of…
In this letter, we incorporate index modulation (IM) into affine frequency division multiplexing (AFDM), called AFDM-IM, to enhance the bit error rate (BER) and energy efficiency (EE) performance. In this scheme, the information bits are…
Power efficiency is plateauing in the standard digital electronics realm such that novel hardware, models, and algorithms are needed to reduce the costs of AI training. The combination of energy-based analog circuits and the Equilibrium…
Cell-free (CF) massive multiple-input-multiple-output (mMIMO) deployments are usually investigated with half-duplex nodes and high-capacity fronthaul links. To leverage the possible gains in throughput and energy efficiency (EE) of…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Integrated sensing and communications (ISAC) has opened up numerous game-changing opportunities for future wireless systems. In this paper, we develop a novel ISAC scheme that utilizes the diffusion model to sense the electromagnetic (EM)…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Hybrid beamforming (HBF) and antenna selection are promising techniques for improving the energy efficiency~(EE) of massive multiple-input multiple-output~(mMIMO) systems. However, the transmitter architecture may contain several parameters…
We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Additive manufacturing (AM) techniques hold promise but face significant challenges in process planning and optimization. The large temporal and spatial variations in temperature that can occur in layer-wise AM lead to thermal excursions,…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…