Related papers: Systematic Bayesian Optimization for Atomic Struct…
Matrix elements of spherical tensor operators are fundamental to the analysis of lanthanide spectra in both amorphous and crystalline host materials. In the intermediate coupling scheme, the eigenvectors of the Hamiltonian define the…
The implementation of adaptive genetic algorithms (AGA) for optimization problems has proven to be superior than many other methods due to its nature of producing more robust and high quality solutions. Considering the complexity involved…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
Dependence of transition frequencies on the fine structure constant $\alpha=e^2/\hbar c$ is calculated for several many-electron systems which are used or planned to be used in the laboratory search for the time variation of the fine…
Finite element methods usually construct basis functions and quadrature rules for multidimensional domains via tensor products of one-dimensional counterparts. While straightforward, this approach results in integration spaces larger than…
The work reported in this article presents a high-order, stable, and efficient Gegenbauer pseudospectral method to solve numerically a wide variety of mathematical models. The proposed numerical scheme exploits the stability and the…
Ab initio calculations of QED radiative corrections to the $^2P_{1/2}$ - $^2P_{3/2}$ fine-structure transition energy are performed for selected F-like ions. These calculations are nonperturbative in $\alpha Z$ and include all first-order…
We propose a Pretrained Finite Element Method (PFEM),a physics driven framework that bridges the efficiency of neural operator learning with the accuracy and robustness of classical finite element methods (FEM). PFEM consists of a physics…
Energy levels, wavelengths, magnetic-dipole and electric-quadrupole transition rates between the low-lying states are evaluated for W$^{51+}$ to W$^{54+}$ ions with $3d^n$ (n = 2 to 5) electronic configurations using an approach combining…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} calculations, structure is determined through energy…
Accurately predicting protein-ligand binding free energies (BFEs) remains a central challenge in drug discovery, particularly because the most reliable methods, such as free energy perturbation (FEP), are computationally intensive and…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…
Lightweight inference is critical for biomolecular structure prediction and downstream tasks, enabling efficient real-world deployment and inference-time scaling for large-scale applications. While AF3 and its variants (e.g., Protenix,…
The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automotive applications. Because LIB electrode manufacturing is a…
Hydrodynamic calculations of ultra-relativistic heavy ion collisions are performed using the iEBE-VISHNU 2+1D code with fluctuating initial conditions and three different parameterizations of the Lattice QCD equations of state: continuum…
Quantum error correction is widely believed to be essential for large-scale quantum computation, but the required qubit overhead remains a central challenge. Quantum low-density parity-check codes can substantially reduce this overhead…
We consider within a finite element approach the usage of different adaptively refined meshes for different variables in systems of nonlinear, time-depended PDEs. To resolve different solution behaviours of these variables, the meshes can…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea…