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The Adomian Decomposition Method (ADM) is a very effective approach for solving broad classes of nonlinear partial and ordinary differential equations, with important applications in different fields of applied mathematics, engineering,…
Zero-One Composite Optimization (0/1-COP) is a prototype of nonsmooth, nonconvex optimization problems and it has attracted much attention recently. The augmented Lagrangian Method (ALM) has stood out as a leading methodology for such…
We address the problem of solving convex optimization problems with many convex constraints in a distributed setting. Our approach is based on an extension of the alternating direction method of multipliers (ADMM) that recently gained a lot…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
We present a new fast and efficient approach to model structure formation with Augmented Lagrangian Perturbation Theory (ALPT). Our method is based on splitting the displacement field into a long and a short-range component. The long-range…
The Euclidean Median (EM) of a set of points $\Omega$ in an Euclidean space is the point x minimizing the (weighted) sum of the Euclidean distances of x to the points in $\Omega$. While there exits no closed-form expression for the EM, it…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
Douglas-Rachford splitting and its equivalent dual formulation ADMM are widely used iterative methods in composite optimization problems arising in control and machine learning applications. The performance of these algorithms depends on…
The ongoing transition towards energy and power systems dominated by a large number of renewable power injections to the distribution grid poses substantial challenges for system operation, coordination, and control. Optimization-based…
Diffeomorphic registration using optimal control on the diffeomorphism group and on shape spaces has become widely used since the development of the Large Deformation Diffeomorphic Metric Mapping (LDDMM) algorithm. More recently, a series…
In this paper we will discuss different coupling methods {suitable for use in} the framework of the recently introduced CutFEM paradigm, cf. Burman, Erik; Claus, Susanne; Hansbo, Peter; Larson, Mats G.; Massing, Andr\'e . CutFEM:…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
The bin packing is a well-known NP-Hard problem in the domain of artificial intelligence, posing significant challenges in finding efficient solutions. Conversely, recent advancements in quantum technologies have shown promising potential…
Motivated by big data applications, first-order methods have been extremely popular in recent years. However, naive gradient methods generally converge slowly. Hence, much efforts have been made to accelerate various first-order methods.…
This article investigates the convergence properties of a relative-type inexact preconditioned proximal augmented Lagrangian method (rip$^2$ALM) for convex nonlinear programming, a fundamental class of optimization problems with broad…
The Laplace-Beltrami problem on closed surfaces embedded in three dimensions arises in many areas of physics, including molecular dynamics (surface diffusion), electromagnetics (harmonic vector fields), and fluid dynamics (vesicle…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…