Related papers: Moreau--Yosida regularization in DFT

Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…

A well known result of H. Attouch states that the Mosco convergence of a sequence of proper convex lower semicontinuous functions defined on a Hilbert space is equivalent to the pointwise convergence of the associated Moreau envelopes. In…

Discrete regularization methods are often applied for obtaining stable approximate solutions for ill-posed operator equations $Tx=y$, where $T: X\to Y$ is a bounded operator between Hilbert spaces with non-closed range $R(T)$ and $y\in…

Despite perfectly interpolating the training data, deep neural networks (DNNs) can often generalize fairly well, in part due to the "implicit regularization" induced by the learning algorithm. Nonetheless, various forms of regularization,…

I formulate a deformation of the dimensional-regularization technique that is useful for theories where the common dimensional regularization does not apply. The Dirac algebra is not dimensionally continued, to avoid inconsistencies with…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

Dynamic inverse problems are challenging to solve due to the need to identify and incorporate appropriate regularization in both space and time. Moreover, the very large scale nature of such problems in practice presents an enormous…

This work is concerned with the determination of the diffusion coefficient from distributed data of the state. This problem is related to homogenization theory on the one hand and to regularization theory on the other hand. An approach is…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

The fuzzy sphere regularization provides a powerful framework for studying three-dimensional (3D) conformal field theories (CFTs) by mapping them onto numerically tractable lattice models on the spherical lowest Landau level. However, the…

Compensated convex transforms have been introduced for extended real-valued functions defined over $\mathbb{R}^n$. In their application to image processing, interpolation, and shape interrogation, where one deals with functions defined over…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

We consider curvature depending variational models for image regularization, such as Euler's elastica. These models are known to provide strong priors for the continuity of edges and hence have important applications in shape-and image…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

This work concerns the local convergence theory of Newton and quasi-Newton methods for convex-composite optimization: minimize f(x):=h(c(x)), where h is an infinite-valued proper convex function and c is C^2-smooth. We focus on the case…

This paper presents a regularization technique for the high order efficient numerical evaluation of nearly singular, principal-value, and finite-part Cauchy-type integral operators. By relying on the Cauchy formula, the Cauchy-Goursat…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

Second-order optimization methods, such as cubic regularized Newton methods, are known for their rapid convergence rates; nevertheless, they become impractical in high-dimensional problems due to their substantial memory requirements and…