Related papers: Augmented Lagrangian Method for Constrained Nuclea…
Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…
The augmented Lagrange method is employed to address the optimal control problem involving pointwise state constraints in parabolic equations. The strong convergence of the primal variables and the weak convergence of the dual variables are…
The augmented Lagrangian method (ALM) is classic for canonical convex programming problems with linear constraints, and it finds many applications in various scientific computing areas. A major advantage of the ALM is that the step for…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
This paper is devoted to the theoretical and numerical investigation of an augmented Lagrangian method for the solution of optimization problems with geometric constraints. Specifically, we study situations where parts of the constraints…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
Dark matter (DM) can be composed of a collection of axions, or axion-like particles (ALPs), whose existence is due to the spontaneous breaking of the Peccei-Quinn $U(1)$ symmetry which is the most compelling solution of the strong…
In this paper, we show that for a class of linearly constrained convex composite optimization problems, an (inexact) symmetric Gauss-Seidel based majorized multi-block proximal alternating direction method of multipliers (ADMM) is…
We develop a decomposition method based on the augmented Lagrangian framework to solve a broad family of semidefinite programming problems, possibly with nonlinear objective functions, nonsmooth regularization, and general linear…
In this paper, we consider the linear programming (LP) formulation for deep reinforcement learning. The number of the constraints depends on the size of state and action spaces, which makes the problem intractable in large or continuous…
Support matrix machine (SMM) is a successful supervised classification model for matrix-type samples. Unlike support vector machines, it employs low-rank regularization on the regression matrix to effectively capture the intrinsic structure…
Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…
The primary goal of this paper is to provide an efficient solution algorithm based on the augmented Lagrangian framework for optimization problems with a stochastic objective function and deterministic constraints. Our main contribution is…
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…
Doubly nonnegative (DNN) programming problems are known to be challenging to solve because of their huge number of $\Omega(n^2)$ constraints and $\Omega(n^2)$ variables. In this work, we introduce RNNAL, a method for solving DNN relaxations…
We study distributed optimization where nodes cooperatively minimize the sum of their individual, locally known, convex costs $f_i(x)$'s, $x \in {\mathbb R}^d$ is global. Distributed augmented Lagrangian (AL) methods have good empirical…
In this paper, we provide two types of sufficient conditions for ensuring the quadratic growth conditions of a class of constrained convex symmetric and non-symmetric matrix optimization problems regularized by nonsmooth spectral functions.…
In this paper, we study a constrained minimization problem that arise from materials science to determine the dislocation (line defect) structure of grain boundaries. The problems aims to minimize the energy of the grain boundary with…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…