Related papers: Augmented Lagrangian Method for Constrained Nuclea…
Euler's elastica model has been extensively studied and applied to image processing tasks. However, due to the high nonlinearity and nonconvexity of the involved curvature term, conventional algorithms suffer from slow convergence and high…
This paper proposes and analyzes an accelerated inexact dampened augmented Lagrangian (AIDAL) method for solving linearly-constrained nonconvex composite optimization problems. Each iteration of the AIDAL method consists of: (i) inexactly…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
In this paper, we present a two-phase augmented Lagrangian method, called QSDPNAL, for solving convex quadratic semidefinite programming (QSDP) problems with constraints consisting of a large number of linear equality, inequality…
In this paper, we consider large-scale linearly constrained composite convex optimization problem, whose objective is a sum of a smooth function and a possibly nonsmooth function. We propose a scalable \textbf{F}rank-\textbf{W}olfe based…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…
A new Skyrme-like energy density suitable for studies of strongly elongated nuclei has been determined in the framework of the Hartree-Fock-Bogoliubov theory using the recently developed model-based, derivative-free optimization algorithm…
In this paper, we develop a novel primal-dual semismooth Newton method for solving linearly constrained multi-block convex composite optimization problems. First, a differentiable augmented Lagrangian (AL) function is constructed by…
Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…
The two-level overlapping additive Schwarz method offers a robust and scalable preconditioner for various linear systems resulting from elliptic problems. One of the key to these properties is the construction of the coarse space used to…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
The Lagrangian density of standard relativistic mean-field (RMF) models with density-dependent meson-nucleon coupling vertices is modified by introducing couplings of the meson fields to derivative nucleon densities. As a consequence, the…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…
Matrix rank minimization problem is in general NP-hard. The nuclear norm is used to substitute the rank function in many recent studies. Nevertheless, the nuclear norm approximation adds all singular values together and the approximation…
The present paper discusses the application of the recently proposed Augmented Lagrangian Alternating Direction Inexact Newton (ALADIN) method to non-convex AC Optimal Power Flow Problems (OPF) in a distributed fashion. In contrast to the…
This paper proposes QPALM, a proximal augmented Lagrangian method based on quadratic approximations, for solving nonlinear programming problems with weakly convex objective and constraint functions. The algorithm is constructed by…
We study a class of structured convex optimization problems, which have a two-block separable objective and nonlinear functional constraints as well as affine constraints that couple the two block variables. Such problems naturally arise…