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We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
The study aims to explore the mechanism of heavy-ion fusion using various effective nucleon-nucleon (NN) interactions and nuclear density distributions. The nuclear potentials are obtained by folding the relativistic effective NN…
Radiography Report Generation (RRG) has gained significant attention in medical image analysis as a promising tool for alleviating the growing workload of radiologists. However, despite numerous advancements, existing methods have yet to…
We present the theoretical analysis of the steady state currents and density distributions of particles moving with Langevin dynamics, under the effects of an external potential displaced at constant rate. The Dynamic Density Functional…
Heavy plastic shear deformation at relatively low homologous temperatures is called high-pressure torsion (HPT) deformation, which is one method of severe plastic deformation (SPD). The aim of the paper is to give an overview of a new…
With the aid of COMSOL multiphysics simulations, a compact microwave plasma reactor operated at 2.45 GHz frequency has been designed for diamond film deposition. The reactor consists of a cylindrical cavity that resonates in the fundamental…
Cold Atmospheric Pressure Plasma Jets (APPJs) show significant potential for biomedical applications, but their inherent complexity, characterized by nonlinear dynamics and strong sensitivity to operating conditions like tip-to-surface…
Diffusion models have achieved promising results for Structure-Based Drug Design (SBDD). Nevertheless, high-quality protein subpocket and ligand data are relatively scarce, which hinders the models' generation capabilities. Recently, Direct…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Active 3D scene representation is pivotal in modern robotics applications, including remote inspection, manipulation, and telepresence. Traditional methods primarily optimize geometric fidelity or rendering accuracy, but often overlook…
The feasibility of performing fast neutron resonance radiography at the PTB accelerator facility is studied. A neutron beam of a broad spectral distribution is produced by a pulsed 13 MeV deuterium beam hitting a thick Be target. The…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov (HFB) theory. The particle-hole and particle-particle channels are optimized simultaneously, and the…
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…
Optical Emission Spectroscopy is a widely used technique for plasma diagnosis, with particular interest in hydrogen atomic emission due to its prevalence in plasmas. However, accurately determining plasma parameters like electron density,…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
Prediction of particle radiative heat transfer flux is an important task in the large discrete granular systems, such as pebble bed in power plants and industrial fluidized beds. For particle motion and packing, discrete element method…
The use of Thin-foil proton recoil (TPR) spectrometers to measure neutrons from Deuterium-Tritium (DT) fusion plasma has been studied previously and is a well established technique for neutron spectrometry. The study presented here focuses…
Comparing with ITER, the experimental fusion machine under constraction, the next step test fusion power plant, DEMO will be characterized by very long pulse/steady-state operation and much higher plasma volume and fusion power. The…