Related papers: Iterative approaches to the self-consistent nuclea…
High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of…
Long-term operation of nuclear steam generators can result in the occurrence of clogging, a deposition phenomenon that may increase the risk of mechanical and vibration loadings on tube bundles and internal structures as well as potentially…
With more energy networks being interconnected to form integrated energy systems (IESs), the optimal energy flow (OEF) problem has drawn increasing attention. Extant studies on OEF models mostly utilize the finite difference method (FDM) to…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Background: Mean-field methods based on an energy density functional (EDF) are powerful tools used to describe many properties of nuclei in the entirety of the nuclear chart. The accuracy required on energies for nuclear physics and…
In this paper, we investigate the inconsistency problem arising from observability mismatch that frequently occurs in nonlinear systems such as multi-robot cooperative localization and simultaneous localization and mapping. For a general…
Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of…
In this work, we introduce new integral formulations based on the convolution quadrature method for the time-domain modeling of perfectly electrically conducting scatterers that overcome some of the most critical issues of the standard…
This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
A self-consistent formulation is proposed to generalize the HF scheme with the incorporation of screening effects. For this purpose in a first step, an energy functional is defined by the mean value for the full Hamiltonian, not in a Slater…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
We present a discretization-free scalable framework for solving a large class of mass-conserving partial differential equations (PDEs), including the time-dependent Fokker-Planck equation and the Wasserstein gradient flow. The main…
Decision-focused learning (DFL) was recently proposed for stochastic optimization problems that involve unknown parameters. By integrating predictive modeling with an implicitly differentiable optimization layer, DFL has shown superior…
The $\beta$-decay half-lives of nuclei are sensitive to the values of $Q_{\beta}$. For accurate theoretical predictions, it is essential to develop an effective interaction or an energy density functional (EDF) that can systematically…
This work focuses on the robust optimization of a permanent magnet (PM) synchronous machine while considering a driving cycle. The robustification is obtained by considering uncertainties of different origins. Firstly, there are geometrical…
This paper applies topology optimisation to the design of structures with periodic microstructural details without length scale separation, i.e. considering the complete macroscopic structure and its response, while resolving all…