English
Related papers

Related papers: Moreau--Yosida regularization in DFT

200 papers

While there already exist randomized subspace Newton methods that restrict the search direction to a random subspace for a convex function, we propose a randomized subspace regularized Newton method for a non-convex function {and more…

Optimization and Control · Mathematics 2025-09-23 Terunari Fuji , Pierre-Louis Poirion , Akiko Takeda

We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…

Chemical Physics · Physics 2017-01-24 Jeng-Da Chai

The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy functional can be designed, offering versatile choices to…

Materials Science · Physics 2023-01-31 Igor Ying Zhang , Xinguo Ren

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

Materials Science · Physics 2025-02-25 Jacques K. Desmarais , Alessandro Erba , Giovanni Vignale , Stefano Pittalis

In this article, we propose a novel regularization method for a class of nonlinear inverse problems that is inspired by an application in quantitative magnetic resonance imaging (qMRI). The latter is a special instance of a general…

Optimization and Control · Mathematics 2025-06-16 Guozhi Dong , Michael Hintermüller , Clemens Sirotenko

We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…

Chemical Physics · Physics 2023-10-11 Shashikant Kumar , Xin Jing , John E. Pask , Andrew J. Medford , Phanish Suryanarayana

This paper addresses a backward heat conduction problem with fractional Laplacian and time-dependent coefficient in an unbounded domain. The problem models generalized diffusion processes and is well-known to be severely ill-posed. We…

Numerical Analysis · Mathematics 2022-02-22 Walter C. Simo Tao Lee

This work introduces a new cubic regularization method for nonconvex unconstrained multiobjective optimization problems. At each iteration of the method, a model associated with the cubic regularization of each component of the objective…

Optimization and Control · Mathematics 2025-06-11 Douglas S. Gonçalves , Max L. N. Gonçalves , Jefferson G. Melo

We consider abstract operator equations $Fu=y$, where $F$ is a compact linear operator between Hilbert spaces $U$ and $V$, which are function spaces on \emph{closed, finite dimensional Riemannian manifolds}, respectively. This setting is of…

Numerical Analysis · Mathematics 2015-05-28 Nicolas Thorstensen , Otmar Scherzer

Two algorithms are introduced for the computation of discrete integral transforms with a multiscale approach operating in discrete three-dimensional (3D) volumes while considering its real-time implementation. The first algorithm, referred…

We introduce two algorithms for nonconvex regularized finite sum minimization, where typical Lipschitz differentiability assumptions are relaxed to the notion of relative smoothness. The first one is a Bregman extension of Finito/MISO,…

Optimization and Control · Mathematics 2024-04-17 Puya Latafat , Andreas Themelis , Masoud Ahookhosh , Panagiotis Patrinos

In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…

Materials Science · Physics 2015-10-08 Laura E. Ratcliff , Luigi Genovese , Stephan Mohr , Thierry Deutsch

In this paper we introduce the class of infinite infimal convolution functionals and apply these functionals to the regularization of ill-posed inverse problems. The proposed regularization involves an infimal convolution of a continuously…

Optimization and Control · Mathematics 2024-12-17 Kristian Bredies , Marcello Carioni , Martin Holler , Yury Korolev , Carola-Bibiane Schönlieb

We propose real-space renormalized dynamical mean field theory (rr-DMFT) to deal with large clusters in the framework of a cluster extension of the DMFT. In the rr-DMFT, large clusters are decomposed into multiple smaller clusters through a…

Strongly Correlated Electrons · Physics 2016-05-20 Dai Kubota , Shiro Sakai , Masatoshi Imada

This paper addresses the challenge of localization in federated settings, which are characterized by distributed data, non-convexity, and non-smoothness. To tackle the scalability and outlier issues inherent in such environments, we propose…

Machine Learning · Computer Science 2025-03-13 Reza Mirzaeifard , Ashkan Moradi , Masahiro Yukawa , Stefan Werner

This paper aims at developing two versions of the generalized Newton method to compute not merely arbitrary local minimizers of nonsmooth optimization problems but just those, which possess an important stability property known as tilt…

Optimization and Control · Mathematics 2021-01-01 Boris Mordukhovich , Ebrahim Sarabi

Mumford-Shah and Potts functionals are powerful variational models for regularization which are widely used in signal and image processing; typical applications are edge-preserving denoising and segmentation. Being both non-smooth and…

Numerical Analysis · Mathematics 2016-02-11 Andreas Weinmann , Laurent Demaret , Martin Storath

We present an approach for variational regularization of inverse and imaging problems for recovering functions with values in a set of vectors. We introduce regularization functionals, which are derivative-free double integrals of such…

Optimization and Control · Mathematics 2018-12-24 René Ciak , Melanie Melching , Otmar Scherzer

We consider the monotone inclusion problems in real Hilbert spaces. Proximal splitting algorithms are very popular technique to solve it and generally achieve weak convergence under mild assumptions. Researchers assume the strong conditions…

Optimization and Control · Mathematics 2022-05-05 Avinash Dixit , D. R. Sahu , Pankaj Gautam , T. Som

We prove a few representer theorems for a localised version of the regularised and multiview support vector machine learning problem introduced by H.Q. Minh, L. Bazzani, and V. Murino, Journal of Machine Learning Research, 17(2016) 1-72,…

Functional Analysis · Mathematics 2025-11-04 Aurelian Gheondea , Cankat Tilki
‹ Prev 1 8 9 10 Next ›