Related papers: Iterative approaches to the self-consistent nuclea…
Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the…
In this paper, we study a cosmological model in the background of FLRW space time by assuming an appropriate parametrization in the form of a differential equation in terms of energy density of scalar field $ \rho_{\phi} $, which is defined…
Physical models with uncertain inputs are commonly represented as parametric partial differential equations (PDEs). That is, PDEs with inputs that are expressed as functions of parameters with an associated probability distribution.…
We propose a new scheme for constructing an effective-field-theory-based interaction to be used in the energy-density-functional (EDF) theory with specific assumptions for defining a power counting. This procedure is developed through the…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Due to the high communication overhead when training machine learning models in a distributed environment, modern algorithms invariably rely on lossy communication compression. However, when untreated, the errors caused by compression…
Inconsistency issue is one crucial challenge for the performance of extended Kalman filter (EKF) based methods for state estimation problems, which is mainly affected by the discrepancy of observability between the EKF model and the…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…
In this paper we propose and analyze an energy stable numerical scheme for the square phase field crystal (SPFC) equation, a gradient flow modeling crystal dynamics at the atomic scale in space but on diffusive scales in time. In…
We present a filter stabilization technique for the mildly compressible Euler equations that relies on a linear or nonlinear indicator function to identify the regions of the domain where artificial viscosity is needed and determine its…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
The sample covariance matrix of a random vector is a good estimate of the true covariance matrix if the sample size is much larger than the length of the vector. In high-dimensional problems, this condition is never met. As a result, in…
The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
The uncertainty quantification (UQ) for partial differential equations (PDEs) with random parameters is important for science and engineering. Forward UQ quantifies the impact of random parameters on the solution or the quantity-of-interest…
The energy stable flux reconstruction (ESFR) method provides an efficient and flexible framework to devise high-order linearly stable numerical schemes which can achieve high levels of accuracy on unstructured grids. While superconvergent…
In this review, we will discuss the results of our recent work to study the general optimization of the pure isovector parameters of the popular relativistic mean-field (RMF) and Skyrme-Hartree-Fock (SHF) nuclear energy-density functionals…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled…